cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compund.IR (ATR, ṽ) = 2959 (s), 2928 (s), 2864 (m), 1707 (w), 1659 (w), 1606 (w), 1585 (w), 1536 (w), 1493 (s), 1465 (s), 1412 (s), 1378 (m), 1357 (m), 1319 (m), 1289 (m), 1184 (w), 1169 (w), 1156 (m), 1136 (m), 1081 (s), 1037 (w), 975 (w), 952 (m), 933 (w), 882 (w), 847 (w), 829 (m), 809 (w), 744 (vs), 700 (w), 640 (m), 632 (m), 606 (w), 584 (m), 531 (w), 479 (w), 455 (m), 416 (w) cm–1.
DOI: 10.14272/afqhyvrvqpqnnn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21N3/c1-4-5-8-13-11-18-17-16(12(2)3)19-14-9-6-7-10-15(14)20(13)17/h6-7,9-12H,4-5,8H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.21–8.17 (m, 1H, CHar), 8.12–8.10 (m, 1H, CHar), 7.57–7.53 (m, 2H, CHar), 7.50 (s, 1H, CHimidazol), 4.03 (p, 3J = 6.9 Hz, 1H, CH(CH3)2), 3.29 (t, 3J = 7.8 Hz, 2H, CqCH2), 1.91 (p, 3J = 7.6 Hz, 2H, CH2CH2), 1.58 (h, 3J = 7.4 Hz,, 2H, CH2CH3), 1.50 (d, 3J = 6.8 Hz, 6H, CH(CH3)2), 1.05 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (EI, m/z, 70 eV, 20 °C): 214 [M+1]+ (11), 213 [M]+ (100), 166 (15), 144 (21), 117 (11), 90 (15).HRMS (EI, C9H6N3F3): calcd 213.0508, found 213.0507.
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 148.5 (1C, Cq), 142.9 (1C, Cq), 135.9 (1C, Cq), 132.7 (1C, CHar), 131.5 (q, 2JCCF3 = 35.4 Hz, CCF3), 129.8 (1C, CHar), 126.3 (1C, CHar), 125.9 (1C, CHar), 122.8 (q, 1JCF3 = 275.4 Hz, CF3).
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compound.
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.02 (d, 3J = 7.9 Hz, 1H, CHar), 7.76–7.71 (m, 2H, CHar), 7.56–7.52 (m, 1H, CHar), 5.32 (bs, 2H, NH2).
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product compound.MS (EI, 70 eV, 40 °C, m/z): 294 (62) [M+1]+, 266 (11), 253 (18), 252 (100), 251 (12), 238 (40), 232 (11), 213 (16).HRMS (C15H15N3F3): calcd 294.1213, found 294.1214.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) Data taken from another reaction with the same product compound.19F NMR (376 MHz, CDCl3, ppm) δ = -67.38.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) Data taken from another reaction with the same product compound.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) Data taken from another reaction with the same product compound.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Data taken from another reaction with the same product compound. 13C NMR (100 MHz, CDCl3, ppm) δ = 140.5 (q, 2J = 36.0 Hz, 1C, CCF3), 135.5 (1C, Cq), 134.8 (1C, Cq), 133.9 (1C, CHimidazole), 132.2 (1C, Cimidazole), 131.9 (1C, CHar), 130.4 (1C, CHar), 130.0 (1C, Cq), 126.7 (1C, CHar), 120.4 ( q, 1J = 276.6 Hz, CF3), 115.6 (1C, CHar), 29.9 (1C, CH2), 27.7 (1C, CH2Cq), 22.5 (1C, CH2CH3), 13.8 (1C, CH3).
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for elemental analysis (EA) Data taken from another reaction with the same product compound.EA (C15H14F3N3): Calcd C 61.43; H 4.81; N 14.33. Found C 61.44; H 4.77; N 14.05.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Spectrum with higher purity taken from another reaction with the same product compound and used for the following analysis:1H NMR (400 MHz, CDCl3, ppm) δ = 8.28 (d, 3J = 8.6 Hz, 1H, CHar), 8.23 (dd, 3J = 8.2 Hz, 4J = 1.7 Hz, 1H, CHar), 7.78–7.73 (m, 1H, CHar), 7.68 (s, 1H, CHtriazole), 7.68–7.63 (m, 1H, CHar), 3.34 (t, 3J = 7.5 Hz, 2H, CqCH2), 1.92 (p, 3J = 7.5 Hz, 2H, CH2CH2), 1.59 (h, 3J = 7.4 Hz, 2H, CH2CH3), 1.06 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3037 (vw), 2962 (w), 2929 (w), 2867 (w), 1578 (w), 1551 (m), 1536 (w), 1494 (w), 1468 (m), 1458 (w), 1429 (w), 1408 (m), 1377 (m), 1316 (m), 1303 (m), 1258 (m), 1237 (m), 1230 (m), 1201 (s), 1183 (vs), 1129 (vs), 1072 (vs), 1055 (vs), 1035 (m), 926 (s), 871 (w), 850 (m), 809 (w), 761 (vs), 741 (vs), 718 (s), 659 (m), 633 (m), 591 (s), 569 (w), 528 (w), 476 (m), 452 (m) cm–1.
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -67.98.
DOI: 10.14272/yxijmmyjfbyeeb-uhfffaoysa-n.1
title: 1-butyl-4-(trifluoromethyl)imidazo[1,2-a]quinoxaline
title: InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H14F3N3/c1-2-3-6-10-9-19-14-13(15(16,17)18)20-11-7-4-5-8-12(11)21(10)14/h4-5,7-9H,2-3,6H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR) elemental analysis (EA)
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n.1
title: 3-(trifluoromethyl)quinoxalin-2-amine
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: This dataset contains experimental data from a sample (3-(trifluoromethyl)quinoxalin-2-amine, InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/stmgcuuvvssybm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-(trifluoromethyl)quinoxalin-2-amine)
title: InChI=1S/C9H6F3N3/c10-9(11,12)7-8(13)15-6-4-2-1-3-5(6)14-7/h1-4H,(H2,13,15)

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product compound.IR (ATR, ṽ) = 3510 (w), 3310 (w), 3131 (w), 3063 (w), 2962 (w), 2924 (w), 2853 (w), 1649 (s), 1581 (m), 1561 (s), 1492 (m), 1479 (w), 1441 (s), 1361 (m), 1339 (s), 1317 (s), 1245 (m), 1222 (m), 1173 (vs), 1132 (vs), 1099 (vs), 1044 (vs), 1014 (vs), 960 (s), 914 (s), 798 (w), 758 (vs), 741 (vs), 722 (vs), 670 (vs), 620 (s), 605 (s), 582 (vs), 484 (m), 473 (m), 377 (vs) cm–1.
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ =129.1 (1C, CHar), 128.1 (1C, CHar), 125.6 (1C, CHar), 125.0 (1C, CHar), 21.3 (1C, CH3).
DOI: 10.14272/mghmbcsnzleulm-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C15H17N5/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for elemental analysis (EA) Data taken from other reaction with the same product compound.EA (C15H17N5): Calcd C 67.39; H 6.41; N 26.20. Found C 67.19; H 6.41; N 24.81.
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3479 (w), 3302 (w), 3109 (w), 3060 (w), 2956 (w), 2925 (w), 2856 (w), 1642 (s), 1605 (w), 1577 (w), 1571 (w), 1496 (w), 1472 (w), 1434 (vs), 1383 (m), 1371 (m), 1351 (m), 1312 (w), 1275 (w), 1254 (m), 1238 (m), 1188 (m), 1145 (w), 1136 (w), 1116 (w), 1030 (w), 1007 (m), 946 (w), 914 (w), 850 (w), 755 (vs), 720 (s), 694 (m), 674 (s), 637 (m), 611 (s), 552 (m), 483 (w), 465 (w) cm–1.
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n.2
title: 3-methylquinoxalin-2-amine
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: This dataset contains experimental data from a sample (3-methylquinoxalin-2-amine, InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)). 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/wghzdfaulznzje-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.86 (d, 3J = 8.2 Hz, 1H, CHar), 7.65 (d, 3J = 8.3 Hz, 1H, CHar), 7.55 (t, 3J = 7.6 Hz, 1H, CHar), 7.42 (t, 3J = 7.6 Hz, 1H, CHar), 5.10 (bs, 2H, NH2), 2.60 (s, 3H, CH3).Pure NMR and analysis taken from other reaction with the same product compound, impure spectrum of this reaction is also attached.
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 129.1 (1C, CHar), 128.1 (1C, CHar), 125.6 (1C, CHar), 125.0 (1C, CHar).
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 151.2 (1C, Cq), 144.4 (1C, Cq), 141.0 (1C, Cq), 138.8 (1C, Cq), 129.1 (1C, CHar), 128.1 (1C, CHar), 125.6 (1C, CHar), 125.0 (1C, CHar), 21.3 (1C, CH3).
DOI: 10.14272/mghmbcsnzleulm-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H17N5/c1-3-4-7-12-10-20(19-18-12)15-11(2)16-13-8-5-6-9-14(13)17-15/h5-6,8-10H,3-4,7H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.28 (s, 1H, CHtriazole), 8.11–8.09 (m, 1H, CHar), 8.04–8.01 (m, 1H, CHar), 7.82–7.75 (m, 2H, CHar), 3.10 (s, 3H, CH3), 2.87 (t, 3J = 8.1 Hz, 2H, CqCH2), 1.79 (p, 3J = 7.4 Hz, 2H, CH2CH2), 1.48 (h, 3J = 7.5 Hz, 2H, CH2CH3), 0.99 (t, 3J = 7.3 Hz, 3H, CH2CH3). Further analysis available at https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-MGHMBCSNZL-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/wghzdfaulznzje-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (3-methylquinoxalin-2-amine)
title: InChI=1S/C9H9N3/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H2,10,12)

description: dataset for mass spectrometry (MS) MS (EI, m/z, 70 eV, 50 °C): 159 [M]+ (100), 132 (21), 118 (8), 117 (9), 91 (7), 90 (11), 76 (9).HRMS (C9H9N3): calcd 159.0791, found 159.0792.
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 129.38, 116.03, 130.46, 130.46, 132.27, 128.661H NMR (400 MHz, CDCl3) δ 8.92, 8.62, 8.30, 7.85, 7.63, 7.63.
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3063 (w), 2924 (w), 1506 (w), 1492 (m), 1465 (m), 1448 (m), 1438 (m), 1401 (w), 1343 (s), 1330 (m), 1285 (w), 1256 (w), 1239 (m), 1200 (m), 1181 (m), 1154 (w), 1139 (m), 1102 (m), 1082 (m), 1026 (w), 994 (m), 948 (s), 868 (w), 850 (w), 795 (w), 766 (vs), 728 (vs), 703 (s), 687 (vs), 670 (vs), 657 (s), 630 (vs), 574 (m), 493 (vs), 456 (m) cm–1.
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.93–8.88 (m, 2H, CHPhenyl), 8.63–8.59 (m, 1H, CHar), 8.31–8.27 (m, 1H, CHar), 7.87–7.81 (m, 2H, CHar), 7.63–7.60 (m, 3H, CHPhenyl).
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.0 (1C, Cq), 142.1 (1C, Cq), 136.8 (1C, Cq), 134.0 (1C, Cq), 132.1 (1C, CHPhenyl), 130.6 (1C, CHar), 130.4 (1C, CHar), 130.0 (1C, CHar), 129.5 (2C, CHPhenyl) , 128.9 (2C, CHPhenyl), 124.2, 116.2 (1C, CHar).
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n.1
title: 4-phenyltetrazolo[1,5-a]quinoxaline
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: This dataset contains experimental data from a sample (4-phenyltetrazolo[1,5-a]quinoxaline, InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--1H correlation spectroscopy (1H-1H COSY) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/aoucpyfcrawrnu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-phenyltetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C14H9N5/c1-2-6-10(7-3-1)13-14-16-17-18-19(14)12-9-5-4-8-11(12)15-13/h1-9H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 120 °C), m/z (%): 247 [M]+ (9), 220 (16), 219 (100), 218 (18), 91 (11). HRMS (EI, C14H9N5): calcd 247.0852, found 247.0854.
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 131.8 (1H, CHar), 129.2 (1C, CHar), 129.1 (2C, CHar), 128.5 (1C, CHar), 126.8 (1C, CHar), 126.2 (2C, CHar), 123.5 (1C, CHar), 118.4 (1C, CHtriazole). Missing 6C (6C, Cq) due to low amount of compound and resulting low intensity.
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3398 (w), 3289 (w), 3173 (w), 3129 (w), 3060 (w), 2956 (w), 2922 (w), 2851 (w), 1667 (w), 1640 (s), 1605 (w), 1582 (w), 1557 (m), 1496 (w), 1480 (m), 1460 (vs), 1448 (s), 1409 (m), 1354 (m), 1323 (w), 1305 (w), 1285 (w), 1239 (s), 1211 (m), 1180 (m), 1154 (w), 1133 (w), 1072 (w), 1030 (s), 1020 (s), 993 (vs), 962 (m), 914 (m), 863 (w), 809 (m), 758 (vs), 725 (s), 691 (vs), 613 (s), 594 (s), 511 (m), 456 (vs), 402 (s) cm–1.
DOI: 10.14272/dhvxgdpbgbttoc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H16N6/c1-3-9-17(10-4-1)20-16-29(28-27-20)24-23-25-15-22(18-11-5-2-6-12-18)30(23)21-14-8-7-13-19(21)26-24/h1-16H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compound.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.71 (d, 3J = 8.2 Hz, 1H, CHar), 7.56 (s, 5H, CHar), 7.52 (s, 1H, CHimidazole), 7.40–7.35 (m, 2H, CHar), 7.04–7.00 (m, 1H, CHar), 6.17 (bs, 2H, NH2). Spectrum contains residual EtOAc at 4.13 ppm, 2.05 ppm and 1.27 ppm.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3350 (w), 3286 (w), 3248 (w), 3165 (w), 3146 (w), 3060 (w), 2953 (w), 2919 (w), 2850 (w), 1638 (s), 1608 (m), 1537 (w), 1520 (vs), 1479 (m), 1469 (m), 1448 (m), 1422 (s), 1373 (w), 1334 (w), 1302 (w), 1273 (w), 1242 (w), 1170 (w), 1133 (w), 1103 (w), 1079 (w), 1026 (w), 1001 (w), 979 (w), 955 (w), 919 (w), 877 (w), 856 (m), 768 (m), 755 (vs), 724 (m), 701 (vs), 622 (m), 585 (vs), 569 (s), 541 (vs), 518 (vs), 477 (vs), 459 (s) cm–1.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 130 °C), m/z (%): 261 [M+1]+ (19), 260 [M]+ (100), 259 (42), 90 (17).HRMS (EI, C16H12N4): calcd 260.1056, found 260.1058.
DOI: 10.14272/ldkdbuvlgohxsc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-phenylimidazo[1,2-a]quinoxalin-4-amine)
title: InChI=1S/C16H12N4/c17-15-16-18-10-14(11-6-2-1-3-7-11)20(16)13-9-5-4-8-12(13)19-15/h1-10H,(H2,17,19)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.2 (1C, Cq), 135.7 (1C, Cq), 133.2 (1C, CHimidazole), 132.9, 131.6 (1C, Cq), 130.3 (2C, CHar), 130.1 (1C, Cq), 129.6 (1C, CHar), 129.0 (2C, CHar), 126.6 (1C, CHar), 126.0 (1C, CHar), 123.5 (1C, CHar), 116.1 (1C, CHar). Missing 13C (1C, Cq) due to low intesity/overlapping with other signals.
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 126.13, 128.30, 123.61, 131.91, 126.86, 129.02, 129.021H NMR (400 MHz, CDCl3) δ 7.92, 7.88, 7.75, 7.65, 7.50, 7.44, 7.37.
DOI: 10.14272/xakpoumbawiajl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H12N6/c17-15-16(19-13-9-5-4-8-12(13)18-15)22-10-14(20-21-22)11-6-2-1-3-7-11/h1-10H,(H2,17,18)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 160 °C), m/z (%): 288 [M]+ (4), 261 (21), 260 (100), 259 (34), 144 (98), 117 (36), 102 (16), 90 (37).HRMS (EI, C16H12N6): calcd 288.1118, found 288.1116.