cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n.1
title: 2-chloro-3-(trifluoromethyl)quinoxaline
title: InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H

description: This dataset contains experimental data from a sample (2-chloro-3-(trifluoromethyl)quinoxaline, InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H). 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) infrared absorption spectroscopy (IR) mass spectrometry (MS) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-chloro-3-(trifluoromethyl)quinoxaline)
title: InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, ppm) δ = = 8.25–8.22 (m, 1H, CHaromN), 8.13–8.11 (m, 1H, CHaromN), 7.98–7.89 (m, 2H, CHarom).
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-chloro-3-(trifluoromethyl)quinoxaline)
title: InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 143.3 (1C, NCCl), 142.7 (1C, NCC5H4), 140.2 (q, 2J = 36.2 Hz, 1C, CCF3), 138.8 (1C, NCC5H4), 133.6 (1C, CHarom), 131.5 (1C, CHarom), 129.9 (1C, CHarom), 128.3 (1C, CHarom), 120.3 (q, 1J = 275.5 Hz, 1C, CF3).
DOI: 10.14272/rrwjgdbwtoaafg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 143.2 (1C, NCN), 136.9 (1C, Cq), 134.3 (1C, Cq), 131.9 (1C, CHar), 130.5 (1C, NCCHar), 130.1 (1C, CHar), 124.5 (1C, Cq), 116.3 (1C, NCCHar), 107.6 (1C, CCSi), 97.4 (1C, CSi), -0.59 (3C, CH3).
DOI: 10.14272/rrwjgdbwtoaafg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.61 (dd, 3J = 8.0 Hz, 4J = 1.8 Hz, 1H, NCCHar), 8.28 (dd, 3J = 8.2 Hz, 4J = 1.6 Hz, 1H, NCCHar), 7.93–7.84 (m, 2H, CHar), 0.39 (s, 9H, CH3). Impurities: Spectrum contains aromatic impurities at 7.74–7.67 ppm and 7.45–7.43 ppm as well as grease at 1.24 ppm.
DOI: 10.14272/rrwjgdbwtoaafg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2963 (w), 2902 (vw), 1611 (vw), 1509 (s), 1465 (w), 1402 (w), 1339 (w), 1324 (w), 1290 (w), 1248 (s), 1228 (m), 1214 (w), 1171 (s), 1156 (w), 1125 (w), 1095 (w), 1044 (w), 1010 (w), 986 (w), 881 (w), 840 (vs), 772 (vs), 762 (vs), 711 (m), 697 (m), 657 (s), 625 (w) cm–1.
DOI: 10.14272/rrwjgdbwtoaafg-uhfffaoysa-n.1
title: 4-((trimethylsilyl)ethynyl)tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/rrwjgdbwtoaafg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H13N5Si/c1-19(2,3)9-8-11-13-15-16-17-18(13)12-7-5-4-6-10(12)14-11/h4-7H,1-3H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 267 [M]+ (4), 225 (20), 224 (100), 108 (13). HRMS (EI, C13H13N528Si1): Calcd 267.0935, Found 267.0934.
DOI: 10.14272/cwfpskvbkapbpv-uhfffaoysa-n.1
title: 3-propan-2-yl-1H-quinoxalin-2-one
title: InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(H,13,14)

description: This dataset contains experimental data from a sample (3-propan-2-yl-1H-quinoxalin-2-one, InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(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) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.48370/ofd/ftpyem
title: Clavulina rugosa (Bull.: Fr.) Karst., 1328

description: Fungarium Macromycetes
DOI: 10.14272/cwfpskvbkapbpv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-propan-2-yl-1H-quinoxalin-2-one)
title: InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(H,13,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 165.6 (1C, NHCO), 154.1 (1C, NCCO), 131.6 (1C, CHCar), 131.5 (1C, CHCar), 129.4 (1C, CHar), 128.2 (1C, CHar), 123.0 (1C, CHar), 115.1 (1C, CHar), 29.9 (1C, CH(CH3)2), 20.0 (2C, 2x CH3).
DOI: 10.14272/cwfpskvbkapbpv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-propan-2-yl-1H-quinoxalin-2-one)
title: InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(H,13,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 12.29 (bs, 1H, NH), 7.71 (dd, 3J = 8.0 Hz, 4J = 1.5 Hz, 1H, CHar), 7.48–7.44 (m, 1H, CHar), 7.28–7.24 (m, 2H, CHar), 3.46 (hept, 3J = 6.8 Hz, 1H, CH(CH3)2), 1.21 (d, 3J = 6.8 Hz, 6H, CH(CH3)2). Impurities: Spectrum contains traces of residual water at 3.34 ppm.
DOI: 10.14272/cwfpskvbkapbpv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-propan-2-yl-1H-quinoxalin-2-one)
title: InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(H,13,14)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 189 (13) [M+1]+, 188 (100) [M]+, 173 (56), 160 (79), 159 (19), 145 (84), 92 (17). HRMS (EI, C11H12O1N2): Calcd 188.0944, Found 188.0946.
DOI: 10.14272/cwfpskvbkapbpv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-propan-2-yl-1H-quinoxalin-2-one)
title: InChI=1S/C11H12N2O/c1-7(2)10-11(14)13-9-6-4-3-5-8(9)12-10/h3-7H,1-2H3,(H,13,14)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2965 (w), 2894 (w), 2861 (w), 2833 (w), 2776 (w), 2720 (w), 1662 (vs), 1611 (w), 1598 (w), 1560 (s), 1503 (w), 1486 (w), 1462 (w), 1451 (w), 1432 (m), 1380 (w), 1350 (w), 1286 (w), 1136 (w), 1071 (s), 946 (m), 925 (w), 905 (s), 861 (w), 834 (w), 752 (vs), 724 (w), 663 (w), 632 (m) cm–1.
DOI: 10.14272/rodnzcifricalv-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ((3-chloroquinoxalin-2-yl)hydrazine)
title: InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3310 (w), 3224 (m), 1629 (w), 1571 (w), 1554 (m), 1503 (s), 1493 (s), 1459 (m), 1411 (m), 1350 (w), 1339 (m), 1298 (m), 1248 (w), 1123 (m), 1069 (vs), 1017 (w), 962 (s), 932 (m), 871 (w), 826 (w), 765 (vs), 653 (s), 606 (s), 588 (vs), 558 (s), 486 (m), 445 (vs) cm–1.
DOI: 10.14272/rodnzcifricalv-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((3-chloroquinoxalin-2-yl)hydrazine)
title: InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 149.4 (1C, CNHNH2), 140.7 (1C, NCCl), 136.8 (1C, CaromN), 135.6 (1C, CaromN), 130.3 (1C, CHarom), 127.5 (1C, CHaromCN), 125.2 (1C, CHarom), 124.5 (1C, CHaromCHCN).
DOI: 10.14272/rodnzcifricalv-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-chloroquinoxalin-2-yl)hydrazine)
title: InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.86 (bs, 1H, NH), 7.74 (d, 3J = 8.1 Hz, 1H, CHaromN), 7.68–7.60 (m, 2H, CHarom), 7.40 (t, 3J = 7.2 Hz, 1H, CHaromCH), 4.61 (bs, 2H, NH2).
DOI: 10.14272/rodnzcifricalv-uhfffaoysa-n.2
title: (3-chloroquinoxalin-2-yl)hydrazine
title: InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)

description: This dataset contains experimental data from a sample ((3-chloroquinoxalin-2-yl)hydrazine, InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)). 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) mass spectrometry (MS)
DOI: 10.14272/rodnzcifricalv-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ((3-chloroquinoxalin-2-yl)hydrazine)
title: InChI=1S/C8H7ClN4/c9-7-8(13-10)12-6-4-2-1-3-5(6)11-7/h1-4H,10H2,(H,12,13)

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 194/196 (100/33) [M]+, 158 (16), 130 (27), 129 (62), 103 (25), 102 (44), 90 (18).HRMS (C8H7N435Cl1): calcd 194.0359, found 194.0361.
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.57 (s, 1H, NCHCNN), 8.65 (dd, 3J = 8.2 Hz, 4J = 1.3 Hz, 1H, CHarCN), 8.32 (dd, 3J = 8.1 Hz, 4J = 1.3 Hz, 1H, CHarCN), 7.94 (td, 3J = 7.9 Hz, 4J = 1.4 Hz, 1H, CHarCHCN), 7.88 (td, 3J = 7.8 Hz, 4J = 1.5 Hz, 1H, CHarCHCN).
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n.2
title: tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: This dataset contains experimental data from a sample (tetrazolo[1,5-a]quinoxaline, InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: dataset for mass spectrometry (MS) Data taken from another reaction (batch) with the same product compound. MS (EI, 70 eV, 50 °C), m/z (%): 171 [M]+ (6), 144 (10), 143 (100), 116 (32), 89 (10), 63 (11). HRMS (EI, C8H5N5): Calcd 171.0539, Found 171.0540.
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction (batch) with the same product compound. IR (ATR, ṽ) = 3063 (w), 3040 (vw), 3021 (w), 1551 (w), 1509 (w), 1458 (w), 1443 (w), 1408 (w), 1354 (w), 1329 (w), 1310 (w), 1269 (w), 1222 (w), 1193 (w), 1140 (w), 1102 (w), 1078 (s), 1035 (w), 1018 (w), 997 (m), 963 (w), 916 (s), 871 (s), 843 (w), 782 (vs), 766 (vs), 713 (w), 701 (w), 690 (m), 620 (m), 579 (w), 520 (w), 469 (w), 453 (m), 429 (vs) cm–1.
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 142.3 (1C, NCN), 141.2 (1C, NCHCNN), 136.7 (1C, CHCqN), 131.7 (1C, CHar), 130.8 (1C, CHar), 129.8 (1C, CHar), 125.0 (1C, CHCarN), 116.4 (1C, CHar).
DOI: 10.14272/uehbpgwwvjrptj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 213 [M]+ (6), 185 (29), 184 (61), 170 (100), 157 (15), 145 (80), 143 (53), 131 (20), 116 (31), 90 (21). HRMS (EI, C11H11N5): Calcd 213.1009, Found 213.1011.
DOI: 10.14272/uehbpgwwvjrptj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2975 (w), 2921 (w), 2876 (w), 1561 (vw), 1506 (s), 1465 (m), 1459 (m), 1422 (w), 1412 (w), 1383 (w), 1360 (vw), 1339 (w), 1324 (w), 1248 (vw), 1217 (vw), 1183 (vw), 1140 (w), 1133 (w), 1094 (m), 1072 (m), 994 (w), 984 (w), 959 (w), 897 (w), 766 (vs), 703 (w), 680 (vw), 659 (w), 632 (vw), 613 (vw), 552 (vw), 479 (w), 455 (w) cm–1.
DOI: 10.14272/uehbpgwwvjrptj-uhfffaoysa-n.1
title: 4-isopropyltetrazolo[1,5-a]quinoxaline
title: InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/uehbpgwwvjrptj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ) δ = 158.2 (1C, Cq), 142.0 (1C, Cq), 136.2 (1C, Cq), 130.4 (1C, CHar), 129.6 (1C, CHar), 129.5 (1C, CHar), 124.3 (1C, Cq), 116.0 (1C, CHar), 33.5 (1C, CH(CH3)2), 20.2 (2C, CH3).
DOI: 10.14272/uehbpgwwvjrptj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H11N5/c1-7(2)10-11-13-14-15-16(11)9-6-4-3-5-8(9)12-10/h3-7H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.54 (dd, 3J = 7.8 Hz, 4J = 1.9 Hz, 1H, CHar), 8.23 (dd, 3J = 8.0 Hz, 4J = 1.7 Hz, 1H, CHar), 7.94–7.86 (m, 2H, CHar), 3.80 (hept, 3J = 6.9 Hz, 1H, CH(CH3)2), 1.49 (d, 3J = 7.0 Hz, 6H, CH3).Spectrum contains unknown impurity at 1.92 ppm and and residual water at 3.33 ppm.
DOI: 10.14272/utqxolzocmofpg-uhfffaoysa-n.1
title: 2-(1-(quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)ethyl 4-methylbenzenesulfonate
title: InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/utqxolzocmofpg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 144.9 (1C, CtosylCH3), 143.8 (1C, NCHCtriazole), 142.8, 142.2, 140.0, 137.6 (1C, NCHar), 132.7 (1C, O3SCq), 131.6 (1C, CHar), 130.3 (1C, CHar), 129.9 (2C, CHtosyl), 129.6 (1C, CHar), 128.8 (1C, CHar), 127.9 (2C, CHtosyl), 119.8 (1C, NCHtriazole), 68.6 (1C, CH2), 25.9 (1C, CH2), 21.6 (1C, CH3).
DOI: 10.14272/utqxolzocmofpg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 397 (29), 396 (100) [M]+, 155 (22), 154 (68), 138 (24), 137 (46), 136 (50), 129 (18). HRMS (FAB, C19H18O3N532S1): Calcd 396.1125, Found 396.1126.
DOI: 10.14272/utqxolzocmofpg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3139 (w), 1596 (w), 1568 (w), 1500 (s), 1473 (w), 1451 (s), 1349 (vs), 1309 (m), 1235 (s), 1186 (s), 1164 (vs), 1136 (m), 1128 (w), 1096 (m), 1065 (w), 1054 (w), 1034 (s), 1016 (w), 1004 (s), 977 (vs), 953 (vs), 914 (vs), 837 (w), 819 (vs), 807 (s), 779 (vs), 764 (vs), 722 (m), 707 (w), 681 (w), 676 (w), 663 (vs), 649 (m), 613 (w), 586 (m), 577 (vs), 554 (vs), 543 (m), 506 (m), 477 (s), 462 (m), 416 (vs), 392 (m) cm–1.
DOI: 10.14272/utqxolzocmofpg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H17N5O3S/c1-14-6-8-16(9-7-14)28(25,26)27-11-10-15-13-24(23-22-15)19-12-20-17-4-2-3-5-18(17)21-19/h2-9,12-13H,10-11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.79 (s, 1H, NCHar), 8.56 (s, 1H, NCHtriazole), 8.21 (dd, 3J = 8.3 Hz, 4J = 1.7 Hz, 1H, CHar), 8.09 (dd, 3J = 8.3 Hz, 4J = 1.7 Hz, 1H, CHar), 7.90–7.82 (m, 2H, CHar), 7.77–7.75 (m, 2H, CHtosyl), 7.29–7.27 (m, 2H, CHtosyl), 4.41 (t, 3J = 6.4 Hz, 2H, CH2), 3.24 (t, 3J = 6.3 Hz, 2H, CH2), 2.38 (s, 3H, CH3).
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3146 (w), 3080 (w), 2951 (m), 2924 (m), 2859 (m), 1568 (m), 1555 (w), 1499 (s), 1479 (m), 1469 (m), 1451 (s), 1357 (m), 1334 (w), 1322 (m), 1262 (w), 1237 (s), 1210 (m), 1198 (m), 1174 (m), 1136 (m), 1129 (m), 1105 (w), 1079 (w), 1030 (s), 1013 (w), 987 (s), 980 (s), 952 (vs), 922 (s), 918 (s), 827 (m), 759 (vs), 728 (m), 674 (s), 646 (m), 619 (w), 613 (w), 588 (w), 541 (w), 409 (vs), 388 (m) cm–1.
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, m/z, 70 eV, 60 °C): 253 [M]+ (2), 224 (13), 210 (13), 197 (34), 196 (37), 182 (38), 157 (10), 130 (27), 129 (100), 103 (11), 102 (39). HRMS (EI, C14H15N5): Calcd 253.1322, Found 253.1323.
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.82 (s, 1H, CH), 8.46 (s, 1H, CH), 8.18 (dd, 3J = 8.1 Hz, 4J = 1.8 Hz, 1H, CHarCN), 8.04 (dd, 3J = 8.3 Hz, 4J = 1.7 Hz, 1H, CHarCN), 7.85–7.77 (m, 2H, CHar), 2.86 (t, 3J = 7.6 Hz, 2H, NCCH2), 1.82–1.75 (m, 2H, NCCH2CH2), 1.46 (sext, 3J = 7.4 Hz, 2H, CH2CH3), 0.98 (t, 3J = 7.4 Hz, 3H, CH3).
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 149.5 (1C, Cq), 143.1 (1C, Cq), 142.0 (1C, Cq), 140.0 (1C, Cq), 137.8 (1C, CH), 131.4 (1C, CHar), 130.0 (1C, CHar), 129.5 (1C, CHar), 128.7 (1C, CHar), 118.2 (1C, CH), 31.3 (1C, NCCH2CH2), 25.3 (1C, NCCH2), 22.3 (1C, CH2CH3), 13.8 (1C, CH3).
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.88 (s, 1H, NCHCN), 8.95 (s, 1H, CHtriazole), 8.23–8.21 (m, 1H, CHarCN), 8.11–8.08 (m, 1H, CHarCN), 8.01–7.99 (m, 2H, CHphenyl), 7.89–7.81 (m, 2H, CHarCHCN), 7.52–7.48 (m, 2H, CHphenyl), 7.43–7.39 (m, 1H, CHphenyl). Impurities: Spectrum contains residual water at 1.61 ppm.
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Data taken from another reaction with the same product (other batch). 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 148.5 (1C, Cq), 142.9 (1C, Cq), 142.3 (1C, Cq), 140.0 (1C, Cq), 137.7 (1C, CHCN), 131.5 (1C, CHarCHCN), 130.2 (1C, CHarCHCN), 129.7 (1C, Cq), 129.6 (1C, CHarCN), 129.0 (2C, CHphenyl), 128.8 (1C, CHphenyl), 128.7 (1C, CHarCN), 126.1 (2C, CHphenyl), 116.8 (1C, CHtriazole).
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: dataset for infrared absorption spectroscopy (IR) Data taken from another reaction with the same product.IR (ATR, ṽ) = 3176 (w), 3054 (w), 1567 (w), 1500 (vs), 1472 (m), 1456 (m), 1441 (s), 1358 (w), 1234 (w), 1214 (s), 1190 (w), 1142 (w), 1126 (w), 1074 (w), 1041 (w), 1003 (vs), 962 (w), 949 (m), 919 (m), 806 (w), 762 (vs), 694 (vs), 674 (w), 622 (w), 594 (m), 545 (w), 503 (w), 449 (w), 415 (vs) cm–1.
DOI: 10.14272/qyouuxwqivrdnz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-11-21(20-19-15)16-10-17-13-8-4-5-9-14(13)18-16/h1-11H

description: dataset for mass spectrometry (MS) Data taken from another reaction with the same product (other batch). MS (EI, m/z, 70 eV, 100 °C): 273 (10) [M]+, 246 (28), 245 (100), 244 (56), 129 (79), 117 (16), 102 (57). HRMS (EI, C16H11N5): Calcd 273.1009, Found 273.1009.
DOI: 10.14272/noglkxwludjzdq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 13.05 (bs, 1H, NH), 7.91–7.89 (m, 1H, CHaromN), 7.73–7.69 (m, 1H, CHaromN), 7.42–7.38 (m, 2H, C6H4). Impurities: Residual water visible at 3.40 ppm.
DOI: 10.14272/noglkxwludjzdq-uhfffaoysa-n.1
title: 3-(trifluoromethyl)-1H-quinoxalin-2-one
title: InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)

description: This dataset contains experimental data from a sample (3-(trifluoromethyl)-1H-quinoxalin-2-one, InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)