cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 154.2, 142.0 (+, CH), 116.1, 77.7, 51.3 (+, CH), 47.9 (+, CH), 43.7 (–, CH2), 23.2 (+, CH3, 2C), 19.0 (+, CH3, 2C), 15.0 (+, CH3).
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz,CDCl3, ppm) δ = 142.0 (+, CH), 51.3 (+, CH), 47.9 (+, CH).
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.0 (+, CH), 51.3 (+, CH), 47.9 (+, CH), 43.7 (–, CH2), 23.2 (+, CH3, 2C), 19.0 (+, CH3, 2C), 15.0 (+, CH3).
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 250 (15) [M+2H]+, 249 (100) [M+H]+, 248 (45) [M]+, 148 (13).HRMS–FAB (m/z): [M+H]+ calcd for C12H21N6, 249.1822; found, 249.1825.
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3111 (vw), 2978 (w), 2938 (w), 2874 (w), 2221 (s), 2172 (vw), 1758 (vw), 1536 (w), 1497 (w), 1470 (w), 1462 (w), 1422 (vs), 1392 (vs), 1378 (vs), 1367 (vs), 1319 (m), 1272 (s), 1251 (m), 1220 (s), 1196 (m), 1179 (m), 1162 (m), 1135 (m), 1109 (s), 1098 (s), 1086 (m), 1028 (w), 1010 (s), 958 (m), 909 (w), 882 (s), 846 (w), 793 (vw), 735 (vw), 722 (w), 711 (m), 674 (vw), 652 (w), 623 (vw), 606 (w), 577 (w), 550 (w), 531 (m), 518 (w), 431 (vw), 408 (vw), 384 (vw) cm–1.
DOI: 10.14272/ztyvchqafnrurb-foclmdbbsa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-ethyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+

description: This dataset contains experimental data from a sample (InChI=1S/C12H20N6/c1-6-17-12(11(7-13)8-14-17)15-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-15+). 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) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.66 (s, 1H), 5.38 (hept, J = 6.8 Hz, 1H), 4.09 (q, J = 7.3 Hz, 2H), 4.00 (hept, J = 6.7 Hz, 1H), 1.48 (t, J = 7.3 Hz, 3H), 1.42 (d, J = 6.6 Hz, 6H), 1.21 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 162.8, 134.9 (+, CH), 115.4, 80.6, 49.8 (+, CH), 47.9 (-, CH2), 46.4 (+, CH), 23.3 (+, CH3, 2C), 19.2 (+, CH3, 2C), 15.1 (+, CH3).
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 134.9 (+, CH), 49.8 (+, CH), 46.4 (+, CH).
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 134.9 (+, CH), 49.8 (+, CH), 47.9 (-, CH2), 46.4 (+, CH), 23.3 (+, CH3, 2C), 19.2 (+, CH3, 2C), 15.1 (+, CH3).
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 250 (17) [M+2H]+, 249 (100) [M+H]+, 248 (15) [M]+, 148 (53), 147 (23), 137 (12), 136 (10), 123 (11), 111 (20), 109 (22), 100 (28), 99 (10), 97 (39), 95 (32), 93 (10), 85 (25).HRMS–FAB (m/z): [M+H]+ calcd for C12H21N6, 249.1822; found, 249.1823.
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3125 (vw), 3061 (vw), 2975 (m), 2935 (w), 2873 (w), 2220 (m), 2169 (vw), 1650 (vw), 1537 (s), 1455 (m), 1412 (vs), 1377 (s), 1366 (vs), 1349 (s), 1322 (w), 1261 (vs), 1225 (vs), 1186 (w), 1153 (vs), 1132 (m), 1102 (s), 1082 (w), 1033 (s), 1013 (w), 958 (w), 908 (w), 884 (w), 839 (m), 819 (m), 802 (w), 771 (vw), 718 (m), 690 (w), 629 (m), 552 (w), 533 (m), 455 (vw), 399 (vw) cm–1.
DOI: 10.14272/ioaqhbxbxauxjg-jqijeirasa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-ethyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+

description: This dataset contains experimental data from a sample (InChI=1S/C12H20N6/c1-6-17-8-11(7-13)12(15-17)14-16-18(9(2)3)10(4)5/h8-10H,6H2,1-5H3/b16-14+). 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) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.62 (s, 1H), 5.23 (hept, J = 6.8 Hz, 1H), 4.10 (hept, J = 6.6 Hz, 1H), 3.84 (s, 3H), 1.46 (d, J = 6.6 Hz, 6H), 1.30 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 154.9, 142.0 (+, CH), 116.0, 77.8, 51.3 (+, CH), 47.9 (+, CH), 35.6 (+, CH3), 23.3 (+, CH3, 2C), 19.0 (+, CH3, 2C).
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for electron ionisation mass spectrometry (EI-MS) EI (m/z, 70 eV, 40 °C): 235 (13) [M+H]+, 234 (99) [M]+, 181 (38), 134 (100), 131 (37), 122 (15), 100 (29), 84 (11), 79 (34), 69 (65), 58 (37). HRMS–EI (m/z): [M]+ calcd for C16H20O2N7, 234.1593; found, 234.1594.
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2975 (w), 2932 (w), 2870 (w), 2220 (s), 1701 (vw), 1531 (s), 1510 (w), 1470 (w), 1460 (w), 1418 (vs), 1391 (vs), 1377 (vs), 1366 (vs), 1316 (w), 1281 (m), 1268 (s), 1227 (vs), 1187 (s), 1171 (m), 1159 (s), 1130 (m), 1102 (vs), 1028 (s), 1007 (w), 984 (s), 946 (w), 926 (w), 908 (m), 881 (w), 860 (m), 851 (s), 754 (w), 728 (w), 707 (s), 671 (vw), 639 (m), 616 (w), 606 (w), 575 (w), 548 (w), 527 (s), 475 (w), 465 (vw), 453 (vw), 425 (w), 390 (vw) cm–1.
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.0 (+, CH), 51.3 (+, CH), 47.9 (+, CH).
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.0 (+, CH), 51.3 (+, CH), 47.9 (+, CH), 35.6 (+, CH3), 23.3 (+, CH3, 2C), 19.0 (+, CH3, 2C).
DOI: 10.14272/ieaguoojwbivew-ccezhusrsa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-methyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+

description: This dataset contains experimental data from a sample (InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-14-11-10(6-12)7-13-16(11)5/h7-9H,1-5H3/b15-14+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (s, 1H), 5.36 (hept, J = 6.8 Hz, 1H), 4.02 (hept, J = 6.6 Hz, 1H), 3.85 (s, 3H), 1.43 (d, J = 6.6 Hz, 6H), 1.23 (d, J = 6.8 Hz, 6H). Impurities: DMF and unknown impurity at 1.76 ppm.
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 162.9, 136.3 (+, CH), 115.3, 81.1, 50.0 (+, CH), 46.6 (+, CH), 39.7 (+, CH3), 23.3 (+, CH3, 2C), 19.3 (+, CH3, 2C).
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3122 (w), 3064 (vw), 2975 (w), 2956 (w), 2880 (vw), 2802 (vw), 2221 (s), 1541 (s), 1456 (w), 1445 (w), 1407 (vs), 1384 (s), 1370 (vs), 1354 (s), 1313 (w), 1252 (vs), 1237 (m), 1222 (s), 1183 (w), 1156 (vs), 1129 (s), 1099 (s), 1030 (m), 1006 (m), 946 (w), 925 (w), 909 (w), 881 (w), 850 (m), 839 (s), 782 (w), 717 (m), 694 (w), 674 (w), 649 (vw), 635 (w), 616 (s), 585 (vw), 560 (w), 534 (s), 486 (vw), 479 (vw), 466 (vw), 455 (w), 419 (vw), 414 (vw), 385 (w) cm–1.
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for electron ionisation mass spectrometry (EI-MS) EI (m/z, 70 eV, 70 °C): 234 (36) [M]+, 181 (12), 134 (100), 131 (13), 100 (29), 79 (27), 69 (25), 58 (30).HRMS–EI (m/z): [M]+ calcd for C11H18N6, 234.1593; found, 234.1591.
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 136.3 (+, CH), 50.0 (+, CH), 46.6 (+, CH).
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 136.3 (+, CH), 50.0 (+, CH), 46.6 (+, CH), 39.7 (+, CH3), 23.3 (+, CH3, 2C), 19.3 (+, CH3, 2C).
DOI: 10.14272/zrclcifzbtwncx-fywrmaatsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-methyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+

description: This dataset contains experimental data from a sample (InChI=1S/C11H18N6/c1-8(2)17(9(3)4)15-13-11-10(6-12)7-16(5)14-11/h7-9H,1-5H3/b15-13+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) electron ionisation mass spectrometry (EI-MS) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.6 (+, CH), 61.9 (–, CH2), 51.7 (+, CH), 50.0 (–, CH2), 48.3 (+, CH), 23.2 (+, CH3, 2C), 18.9 (+, CH3, 2C), 14.3 (+, CH3).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.67 (s, 1H), 5.10 (hept, J = 6.8 Hz, 1H), 4.94 (s, 2H), 4.21 (q, J = 7.1 Hz, 2H), 4.10 (hept, J = 6.6 Hz, 1H), 1.45 (d, J = 6.6 Hz, 6H), 1.30–1.21 (m, 9H).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 167.5, 155.4, 142.6 (+, CH), 115.6, 78.1, 61.9 (–, CH2), 51.7 (+, CH), 50.0 (–, CH2), 48.3 (+, CH), 23.2 (+, CH3, 2C), 18.9 (+, CH3, 2C), 14.3 (+, CH3).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 308 (18) [M+2H]+, 307 (100) [M+H]+, 306 (23) [M]+, 206 (10).HRMS–FAB (m/z): [M+H]+ calcd for C14H23O2N6, 307.1882; found, 307.1881.
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2982 (w), 2941 (w), 2878 (vw), 2220 (s), 1735 (vs), 1538 (m), 1502 (w), 1473 (w), 1465 (w), 1426 (vs), 1418 (vs), 1391 (vs), 1375 (s), 1363 (vs), 1341 (s), 1313 (w), 1293 (m), 1278 (vs), 1255 (vs), 1242 (vs), 1211 (vs), 1191 (m), 1177 (w), 1163 (s), 1142 (m), 1135 (m), 1102 (vs), 1051 (m), 1030 (vs), 1021 (vs), 945 (w), 911 (m), 884 (w), 867 (w), 858 (m), 850 (m), 805 (w), 779 (m), 730 (w), 711 (m), 646 (m), 626 (w), 589 (w), 577 (w), 564 (m), 543 (w), 528 (m), 514 (w), 487 (w), 458 (w), 448 (w), 432 (w), 422 (w), 399 (w) cm–1.
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 142.6 (+, CH), 51.7 (+, CH), 48.3 (+, CH).
DOI: 10.14272/uvxrqpkxjulftr-islyrvaysa-n.1
title: ethyl (E)-2-(4-cyano-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+

description: This dataset contains experimental data from a sample (InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-14(12(7-15)8-16-19)17-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-17+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.80 (s, 1H), 5.37 (hept, J = 6.8 Hz, 1H), 4.82 (s, 2H), 4.24 (q, J = 7.2 Hz, 2H), 4.03 (hept, J = 6.6 Hz, 1H), 1.44 (d, J = 6.6 Hz, 6H), 1.28 (t, J = 7.1 Hz, 3H), 1.23 (d, J = 6.9 Hz, 6H). Small impurities of ethyl acetate visible in the NMR (roughly 3-5%)
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 166.8, 163.0, 137.5 (+, CH), 115.0, 82.5, 62.4 (–, CH2), 53.6 (–, CH2), 50.0 (+, CH), 46.7 (+, CH), 23.3 (+, CH3, 2C), 19.3 (+, CH3, 2C), 14.2 (+, CH3). Impurities: Ethyl acetate (roughly 3-5%).
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, Matrix: 3-NBA): m/z (%) = 308 (17) [M+2H]+, 307 (100) [M+H]+, 306 (10) [M]+, 305 (11), 207 (13), 206 (76), 154 (14), 147 (12), 136 (20), 135 (11), 133 (10), 131 (11), 123 (19), 121 (33), 119 (16), 117 (11), 111 (23), 109 (38), 107 (26), 106 (17), 105 (24), 100 (42), 97 (43), 95 (70), 94 (10), 93 (34), 91 (40), 86 (10).HRMS–FAB (m/z): [M+H]+ calcd for C14H23O2N6, 307.1882; found, 307.1882.
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3132 (vw), 3071 (vw), 2976 (w), 2936 (w), 2874 (vw), 2227 (m), 1748 (vs), 1544 (s), 1465 (m), 1409 (vs), 1368 (vs), 1356 (vs), 1299 (w), 1261 (vs), 1208 (vs), 1157 (vs), 1130 (s), 1099 (s), 1031 (s), 1006 (s), 970 (w), 909 (m), 874 (m), 843 (m), 805 (w), 718 (s), 697 (m), 639 (m), 620 (w), 575 (w), 560 (w), 531 (m), 503 (w), 492 (w), 480 (w), 470 (w), 445 (w), 429 (w), 408 (w), 380 (w) cm–1.
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 137.5 (+, CH), 50.0 (+, CH), 46.7 (+, CH).
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 137.5 (+, CH), 62.4 (–, CH2), 53.6 (–, CH2), 50.0 (+, CH), 46.7 (+, CH), 23.3 (+, CH3, 2C), 19.3 (+, CH3, 2C), 14.2 (+, CH3).
DOI: 10.14272/gmsyxqoqyouahu-fbmgvbcbsa-n.1
title: ethyl (E)-2-(4-cyano-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate
title: InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+

description: This dataset contains experimental data from a sample (InChI=1S/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aonllywwgoimlr-xutluupisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.53 (s, 1H), 7.30–7.15 (m, 5H), 5.32 (hept, J = 6.8 Hz, 1H), 5.13 (s, 2H), 3.93 (hept, J = 6.6 Hz, 1H), 1.35 (d, J = 6.6 Hz, 6H), 1.15 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/aonllywwgoimlr-xutluupisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 162.9, 135.7 (+, CH), 134.8, 129.1 (+, 2C, CH), 128.8 (+, CH), 128.3 (+, 2C, CH), 115.3, 81.5, 56.9 (–, CH2), 49.9 (+, CH), 46.5 (+, CH), 23.3 (+, 2C, CH3), 19.3 (+, 2C, CH3).
DOI: 10.14272/aonllywwgoimlr-xutluupisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 310 (39) [M]+, 210 (60), 181 (13), 131 (17), 100 (48), 92 (11), 91 (100), 86 (10), 84 (14), 77 (22), 71 (12), 70 (10), 69 (35), 58 (54), 57 (23), 55 (15).HRMS (C17H22N6): calcd 310.1906, found 310.1905.