cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 159.2, 140.9, 136.0, 133.2 (+, CH), 131.9 (+, CH, 2C), 129.4 (+, CH), 129.3 (+, CH, 2C), 129.1 (+, CH), 129.0 (+, CH), 128.7 (+, CH), 128.6 (+, CH, 2C), 128.6 (+, CH, 2C), 128.0 (+, CH), 123.2, 122.6, 112.5 (t, J = 20.9 Hz), 96.0, 84.6, 52.5 (–, CH2), C-atoms of the of the perfluorophenyl moiety (5C) are not seen in the spectrum. Impurities: spectrum contains unknown impurity signal at 69.8 ppm.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO), λmax = 306, 288 nm.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3067 (vw), 3034 (vw), 2938 (vw), 2217 (vw), 1747 (vw), 1664 (vs), 1630 (w), 1594 (w), 1585 (w), 1524 (s), 1493 (vs), 1483 (vs), 1449 (s), 1441 (m), 1434 (s), 1421 (s), 1391 (vs), 1350 (w), 1327 (s), 1312 (s), 1265 (s), 1249 (s), 1198 (m), 1157 (w), 1111 (m), 1077 (m), 1043 (w), 1026 (w), 1011 (m), 986 (vs), 918 (w), 898 (s), 880 (w), 849 (w), 822 (w), 813 (w), 798 (s), 772 (w), 756 (vs), 749 (vs), 731 (m), 705 (vs), 690 (vs), 674 (s), 662 (s), 640 (m), 609 (s), 585 (w), 567 (m), 555 (m), 538 (vs), 518 (m), 500 (m), 487 (m), 463 (w), 446 (w), 419 (w), 401 (w), 384 (w) cm–1.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 479 (25) [M+1]+, 478 (85) [M]+, 477 (32), 476 (15), 400 (15), 307 (9), 283 (7), 282 (14), 195 (38), 165 (8), 155 (16), 154 (55), 152 (8), 139 (11), 138 (22), 137 (35), 136 (43), 120 (8), 107 (16), 105 (16), 92 (10), 91 (100), 90 (8), 89 (14). HRMS (C28H16F5NO): calcd 478.1225, found 478.1224.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.57–7.51 (m, 2H), 7.46 (dd, J = 7.8, 1.6 Hz, 1H), 7.41–7.34 (m, 3H), 7.30–7.22 (m, 5H), 7.19 (td, J = 7.6, 1.2 Hz, 1H), 7.06 (td, J = 7.7, 1.6 Hz, 1H), 6.84 (dd, J = 8.0, 1.9 Hz, 1H), 5.74 (d, J = 14.3 Hz, 1H), 4.61 (d, J = 14.3 Hz, 1H). Impurities: spectrum contains unknown impurity signal at 5.18 ppm.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction) Crystal Data for C29H16NOF15 (M =679.43 g/mol): monoclinic, space group P21/c (no. 14), a = 22.2569(7) Å, b = 7.0076(2) Å, c = 17.6002(6) Å, β = 95.093(3)°, V = 2734.22(15) Å3, Z = 4, T = 180.0 K, μ(GaKα) = 0.988 mm-1, Dcalc = 1.651 g/cm3, 17325 reflections measured (9.722° ≤ 2Θ ≤ 124.988°), 6283 unique (Rint = 0.0145, Rsigma = 0.0156) which were used in all calculations. The final R1 was 0.1450 (I &gt; 2σ(I)) and wR2 was 0.4584 (all data).
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 340 (4.039), 264 (4.037) nm.
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000598
title: two-dimensional nuclear magnetic resonance spectroscopy (2D NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for two-dimensional nuclear magnetic resonance spectroscopy (2D NMR)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n
title: 1-(1-benzyl-2-phenyl-1H-indol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) single crystal X-ray diffraction (single-crystal X-ray diffraction) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS) two-dimensional nuclear magnetic resonance spectroscopy (2D NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) heteronuclear single quantum coherence (HSQC) 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV), m/z (%): 681 (30) [M+2]+, 680 (96) [M+1]+, 679 (70) [M]+, 678 (16), 602 (15), 311 (14), 310 (60), 283 (9), 282 (8), 281 (14), 280 (15), 207 (17), 205 (10), 204 (8), 193 (10), 191 (11), 147 (43), 133 (17), 92 (8), 91 (100). HRMS (C29H16F15NO): calcd 680.1065, found 680.1065.
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm) δ = 180.4 (t, J = 28.3 Hz), 149.4, 136.6, 136.2, 130.6, 130.3 (+, CH, 2C), 130.0 (+, CH), 129.0 (+, CH, 2C), 128.5 (+, CH, 2C), 127.9 (+, CH), 126.8, 126.1 (+, CH, 2C), 124.4 (+, CH), 123.9 (+, CH), 122.1 (t, J = 3.4 Hz), 111.4, 111.4 (+, CH), 48.2 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.23 (d, J = 8.0 Hz, 1H), 7.53–7.45 (m, 1H), 7.45–7.34 (m, 3H), 7.33–7.22 (m, 7H), 6.97–6.88 (m, 2H), 5.19 (s, 2H). Impurities: spectrum contains grease signals at 1.27 and 0.08 ppm and water signal at 1.54 ppm.
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -80.75 (t, J = 9.5 Hz), -113.56 (t, J = 12.9 Hz), [(-120.49)–(-120.53) (m)], [(-120.59)–(-120.76) (m)], [(-122.01)–(-122.11) (m)], [(-122.58)–(-122.68) (m)], [(-126.07)–(-126.16) (m)].
DOI: 10.14272/cdvmgelstoueqi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)20-18-13-7-8-14-19(18)45(15-16-9-3-1-4-10-16)21(20)17-11-5-2-6-12-17/h1-14H,15H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061 (vw), 3031 (vw), 2961 (vw), 2922 (vw), 2853 (vw), 1662 (w), 1643 (w), 1605 (vw), 1527 (w), 1496 (w), 1477 (w), 1462 (m), 1453 (w), 1446 (w), 1404 (s), 1366 (m), 1351 (w), 1337 (w), 1319 (w), 1295 (w), 1275 (w), 1241 (s), 1197 (vs), 1162 (s), 1143 (vs), 1108 (vs), 1078 (m), 1058 (m), 1030 (m), 1018 (w), 1004 (m), 983 (w), 931 (w), 901 (w), 867 (w), 847 (w), 841 (w), 823 (w), 815 (m), 807 (w), 795 (w), 776 (m), 765 (m), 749 (s), 734 (s), 722 (vs), 705 (vs), 690 (s), 662 (s), 639 (s), 620 (w), 601 (m), 589 (w), 561 (s), 551 (s), 528 (s), 514 (m), 466 (w), 453 (m), 446 (m), 425 (w), 408 (w), 387 (w), 375 (w) cm–1.
DOI: 10.14272/sa-fuhff-uhfffadpsc-cdvmgelsto-uhfffadpsc-nuhff-nuhff-nuhff-zzz/bfo0000015
title: process
title: reaction/SA-FUHFF-UHFFFADPSC-CDVMGELSTO-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for process This table contains a summary of all relevant parameters and results throughout the screening for the optimal conditions of the photoreaction. Parameters like additives, solvent, catalyst (loading) etc. were varied throughout the screening process.
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n.2
title: N-benzyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.61 (dd, J = 7.7, 1.5 Hz, 1H), 7.54–7.46 (m, 2H), 7.40–7.30 (m, 4H), 7.29–7.23 (m, 3H), 7.23–7.12 (m, 3H), 6.76 (d, J = 7.9 Hz, 1H), 5.65 (d, J = 14.0 Hz, 1H), 4.37 (d, J = 14.0 Hz, 1H). Impurities: spectrum contains water signal at 1.54 ppm.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-iodophenyl)octanamide
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: This dataset contains experimental data from a sample (InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3319 (w), 1708 (vs), 1674 (vw), 1582 (w), 1531 (s), 1463 (vw), 1438 (m), 1418 (vw), 1367 (w), 1327 (w), 1296 (w), 1272 (w), 1230 (vs), 1193 (vs), 1181 (vs), 1169 (vs), 1150 (vs), 1105 (s), 1045 (w), 1016 (s), 990 (vw), 946 (w), 912 (w), 864 (w), 856 (w), 817 (w), 768 (vw), 752 (vs), 731 (m), 722 (w), 704 (w), 679 (w), 662 (s), 647 (w), 628 (m), 616 (m), 595 (s), 557 (vs), 547 (s), 531 (m), 516 (s), 504 (s), 463 (w), 435 (m), 426 (w), 382 (vw) cm–1.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV), m/z (%): 617 (16) [M+2]+, 616 (100) [M+1]+, 615 (34) [M]+, 489 (41), 488 (44), 195 (14), 155 (24), 154 (65), 153 (17), 152 (13), 139 (20), 138 (41), 137 (79), 136 (66), 124 (12), 121 (11), 120 (31), 119 (12), 107 (24), 105 (11), 91 (22), 90 (13), 89 (22). HRMS (C14H5F15INO): calcd 615.9249, found 615.9247.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -80.77, -119.31, -121.36, -121.90, -122.16, -122.68, -126.11.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.36 (bs, 1H), 8.20 (dd, J = 8.3, 1.6 Hz, 1H), 7.85 (dd, J = 8.0, 1.4 Hz, 1H), 7.42 (td, J = 7.9, 1.4 Hz, 1H), 6.99 (td, J = 7.7, 1.5 Hz, 1H). Impurities: spectrum contains water signal at 1.55 ppm and ethyl acetate signals at 2.04 ppm and 1.26 ppm.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 155.5 (t, J = 26.1 Hz), 139.4 (+, CH), 135.9, 129.8 (+, CH), 128.1 (+, CH), 122.3 (+, CH), 90.4. Missing signals: signals of the fluorinated alkyl chain (7C) are not visible in the 13C spectrum.
DOI: 10.14272/fopxdfsieylvsd-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H5F15INO/c15-8(16,7(32)31-6-4-2-1-3-5(6)30)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4H,(H,31,32)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 171.5, 138.9 (+, CH), 138.4, 129.4 (+, CH), 126.0 (+, CH), 122.2 (+, CH), 90.0, 37.9 (–, CH2), 27.8 (–, CH2), 22.5 (–, CH2), 13.9 (+, CH3).
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3269 (m), 3190 (w), 3153 (vw), 3097 (vw), 3064 (vw), 3024 (vw), 2956 (m), 2927 (m), 2868 (w), 2861 (w), 1652 (vs), 1582 (m), 1575 (s), 1520 (vs), 1462 (s), 1432 (vs), 1412 (m), 1380 (m), 1364 (m), 1339 (w), 1327 (w), 1282 (vs), 1251 (m), 1242 (m), 1184 (s), 1119 (w), 1105 (w), 1088 (w), 1051 (w), 1037 (w), 1017 (vs), 963 (w), 941 (w), 899 (vw), 885 (w), 856 (w), 841 (vw), 830 (vw), 751 (vs), 708 (m), 659 (vs), 647 (vs), 629 (s), 552 (s), 520 (m), 480 (w), 472 (w), 456 (w), 433 (s), 392 (w), 385 (w) cm–1.
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 304 (2) [M+1]+, 303 (22) [M]+, 261 (3), 220 (5), 219 (100), 177 (9), 176 (73), 134 (2), 133 (2), 119 (3), 93 (3), 92 (10), 91 (6), 90 (2), 85 (7), 65 (4), 58 (2), 57 (15). HRMS (C11H14INO): calcd 303.0115, found 303.0115.
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.23 (d, J = 8.2 Hz, 1H), 7.77 (dd, J = 8.0, 1.5 Hz, 1H), 7.44 (bs, 1H), 7.33 (ddd, J = 8.5, 7.4, 1.5 Hz, 1H), 6.83 (td, J = 7.6, 1.6 Hz, 1H), 2.43 (t, J = 7.6 Hz, 2H), 1.75 (p, J = 7.5 Hz, 2H), 1.44 (h, J = 7.4 Hz, 2H), 0.97 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n.1
title: N-(2-iodophenyl)valeramide
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: This dataset contains experimental data from a sample (N-(2-iodophenyl)pentanamide, InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/oqfqjytyxvkrsh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(2-iodophenyl)pentanamide)
title: InChI=1S/C11H14INO/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H,13,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ 8.45 (d, J = 8.4 Hz, 1H), 8.04 (s, 1H), 7.58–7.52 (m, 2H), 7.50 (dd, J = 7.7, 1.6 Hz, 1H), 7.40 (dp, J = 4.8, 1.9 Hz, 3H), 7.35 (ddd, J = 8.6, 7.6, 1.6 Hz, 1H), 7.07 (td, J = 7.6, 1.2 Hz, 1H), 2.45 (t, J = 7.6 Hz, 2H), 1.82–1.70 (m, 2H), 1.51–1.37 (m, 2H), 0.95 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 278 (8) [M+1]+, 277 (44) [M]+, 194 (16), 193 (100), 165 (11). HRMS (C19H19NO): calcd 277.1461, found 277.1463.
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for distortionless enhancement with polarization transfer (DEPT)