cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for mass spectrometry (MS) MS (EI, m/z, 70 eV, 170 °C): 304 (42) [M]+, 262 (19), 261 (100), 234 (62), 233 (58), 232 (21), 206 (20), 179 (16), 163 (19), 91 (34), 90 (16), 85 (15), 73 (27), 71 (51), 69 (15), 58 (23), 27 (26), 55 (38).HRMS (C16H12O1N6): calcd 304.1073, found 304.1071.
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3312 (m), 3200 (w), 1663 (s), 1602 (s), 1565 (vs), 1538 (vs), 1502 (vs), 1482 (vs), 1431 (m), 1408 (vs), 1360 (s), 1349 (vs), 1329 (s), 1316 (s), 1273 (vs), 1244 (vs), 1184 (vs), 1132 (s), 1103 (s), 1016 (m), 992 (s), 962 (s), 946 (m), 925 (m), 844 (vs), 827 (vs), 764 (vs), 731 (m), 717 (m), 637 (s), 628 (s), 620 (vs), 591 (vs), 579 (vs), 527 (s), 517 (s), 497 (s), 469 (vs), 411 (m) cm–1.
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 10.99 (s, 1H, NH), 8.40–8.35 (m, 3H, 2x NHCHar, 1x CHarCN), 8.01–7.99 (m, 2H, CHarCCO), 7.95–7.93 (d, 3J = 7.6 Hz, 1H, CHarCN), 7.76–7.72 (m, 1H, CHarCHCN), 7.66–7.62 (m, 1H, CHarCHCN), 2.57 (s, 3H, CH3).
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n.1
title: 1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: This dataset contains experimental data from a sample (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone, InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)). 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--13C heteronuclear multiple bond coherence (13C-1H HMBC) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/oihnavuwmwbkpa-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]ethanone)
title: InChI=1S/C16H12N6O/c1-10(23)11-6-8-12(9-7-11)17-15-16-19-20-21-22(16)14-5-3-2-4-13(14)18-15/h2-9H,1H3,(H,17,18)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/cgudguuwcjkdie-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H20N6/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16/h5-8,11-12H,3-4,9-10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 9.81 (s, 1H, NCHCN), 8.54 (s, 1H, CHtriazole), 8.20–8.17 (m, 1H, CHar), 8.06–8.04 (m, 1H, CHar), 7.86–7.78 (m, 2H, CHar), 3.03–3.00 (m, 2H, CH2), 2.91–2.87 (m, 2H, CH2), 2.64 (q, 3J = 7.2 Hz, 4H, CH2CH3), 1.08 (t, 3J = 7.2 Hz, 6H, CH3).
DOI: 10.14272/cgudguuwcjkdie-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H20N6/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16/h5-8,11-12H,3-4,9-10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 147.6 (1C, Cq), 143.1 (1C, Cq), 142.1 (1C, Cq), 140.0 (1C, Cq), 137.8 (1C, NCHCN), 131.4 (1C, CHar), 130.0 (1C, CHar), 129.5 (1C, CHar), 128.7 (1C, CHar), 118.8 (1C, CHtriazole), 52.1 (1C, CH2), 46.9 (2C, CH2CH3), 23.6 (1C, CH2), 11.8 (2C, CH3).
DOI: 10.14272/cgudguuwcjkdie-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H20N6/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16/h5-8,11-12H,3-4,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, CDCl3) δ 137.68, 118.56, 129.38, 128.66, 131.55, 130.10, 23.66, 52.17, 47.11, 11.751H NMR (400 MHz, CDCl3) δ 9.75, 8.48, 8.13, 7.99, 7.77, 7.75, 2.95, 2.83, 2.58, 1.02.
DOI: 10.14272/cgudguuwcjkdie-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H20N6/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16/h5-8,11-12H,3-4,9-10H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 100 °C), m/z (%): 296 (2) [M]+, 129 (4), 102 (3), 86 (100), 58 (4).HRMS (EI, C16H20N6): calcd 296.1744, found 296.1742.
DOI: 10.14272/cgudguuwcjkdie-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H20N6/c1-3-21(4-2)10-9-13-12-22(20-19-13)16-11-17-14-7-5-6-8-15(14)18-16/h5-8,11-12H,3-4,9-10H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3452 (vw), 3142 (w), 2966 (m), 2931 (w), 2873 (w), 2798 (w), 1612 (vw), 1561 (w), 1499 (s), 1475 (m), 1449 (s), 1373 (m), 1357 (m), 1330 (w), 1289 (w), 1237 (m), 1218 (m), 1204 (m), 1181 (s), 1137 (w), 1125 (w), 1065 (m), 1037 (s), 1016 (m), 992 (s), 949 (vs), 921 (m), 870 (w), 863 (w), 826 (m), 790 (m), 758 (vs), 737 (m), 698 (w), 676 (m), 643 (m), 620 (w), 592 (m), 557 (m), 540 (m), 469 (m), 411 (vs) cm–1.
DOI: 10.14272/vjxdmnnllzytrn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-methyl-4H-tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,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 [77.0 pp], ppm) δ = 146.7 (1C, NCN), 137.0 (1C, Cq), 129.7 (1C, CHar), 120.8 (1C, Cq), 119.3 (1C, CHar), 117.1 (1C, CHar), 113.1 (1C, CHar), 47.0 (1C, NCH2), 38.0 (1C, CH3).
DOI: 10.14272/vjxdmnnllzytrn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-methyl-4H-tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2823 (w), 2802 (w), 1621 (m), 1509 (s), 1486 (s), 1459 (m), 1428 (m), 1387 (m), 1324 (s), 1272 (m), 1248 (m), 1214 (m), 1164 (w), 1143 (m), 1113 (s), 1078 (m), 1041 (w), 1020 (m), 1003 (s), 967 (m), 919 (w), 849 (w), 796 (w), 745 (vs), 704 (m), 676 (s), 571 (w), 554 (w), 524 (w), 463 (m), 422 (w) cm–1.
DOI: 10.14272/vjxdmnnllzytrn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-methyl-4H-tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,6H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 70 °C), m/z (%): 187 (15) [M]+, 159 (24), 158 (100), 90 (9).HRMS (EI, C9H9N5): calcd 187.0852, found 187.0851.
DOI: 10.14272/vjxdmnnllzytrn-uhfffaoysa-n.1
title: 5-methyl-4H-tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,6H2,1H3

description: This dataset contains experimental data from a sample (5-methyl-4H-tetrazolo[1,5-a]quinoxaline, InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,6H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vjxdmnnllzytrn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-methyl-4H-tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H9N5/c1-13-6-9-10-11-12-14(9)8-5-3-2-4-7(8)13/h2-5H,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.94 (dd, 3J = 7.9 Hz, 4J = 1.5 Hz, 1H, CHar), 7.35–7.31 (m, 1H, CHar), 6.98 (td, 3J = 7.7 Hz, 4J = 1.2 Hz, 1H, CHar), 6.85 (d, 3J = 8.3 Hz, 1H, CHar), 4.77 (s, 2H, NCH2), 3.04 (s, 3H, CH3).
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3085 (w), 3067 (w), 2922 (w), 2891 (w), 2851 (w), 1585 (s), 1565 (vs), 1511 (m), 1493 (m), 1448 (m), 1435 (m), 1417 (s), 1400 (s), 1385 (s), 1320 (m), 1305 (m), 1268 (m), 1230 (m), 1163 (m), 1129 (m), 1105 (s), 1058 (m), 1038 (m), 1014 (m), 1007 (m), 952 (m), 931 (m), 867 (w), 849 (s), 768 (vs), 734 (m), 705 (m), 670 (m), 630 (s), 484 (w), 469 (s), 452 (m), 375 (m) cm–1.
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 145.9 (1C, NCqN), 139.2 (1C, Cq), 137.5 (1C, Cq), 129.6 (1C, CHar), 126.0 (1C, CHar), 124.1 (1C, CHar), 121.4 (1C, Cq), 115.6 (1C, CHar). Missing C (2C, CH3) due to overlap with solvent peak at 39.5 ppm; confirmed via HSQC.
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, DMSO) δ = 115.68, 126.14, 129.75, 124.34, 39.18; 1H NMR (400 MHz, DMSO) δ = 8.29, 7.71, 7.64, 7.46, 3.58.
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 214 [M]+ (17), 186 (18), 185 (100), 171 (26), 146 (20), 144 (35), 118 (15).HRMS (EI, C10H10N6): calcd 214.0961, found 214.0960.
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for elemental analysis (EA) EA (C10H10N6): Calcd C 56.07; H 4.70; N 39.23. Found C 56.06; H 4.67; N 38.51.
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n.1
title: N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine, InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR) elemental analysis (EA)
DOI: 10.14272/mkrbrlwzsnaoka-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-dimethyltetrazolo[1,5-a]quinoxalin-4-amine)
title: InChI=1S/C10H10N6/c1-15(2)9-10-12-13-14-16(10)8-6-4-3-5-7(8)11-9/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.29 (d, 3J = 8.2 Hz, 1H, CHar), 7.71 (d, 3J = 8.3 Hz, 1H, CHar), 7.65–7.61 (m, 1H, CHar), 7.47–7.43 (m, 1H, CHar), 3.58 (bs, 6H, CH3).Spectrum contains residual water from solvent at 3.32 ppm.
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 151.2 (1C, NCO), 144.4 (1C, NCN), 129.9 (1C, CHar), 129.6 (1C, Cq), 124.0 (1C, CHar), 120.0 (1C, Cq), 116.9 (1C, CHar), 116.5 (1C, CHar).
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (100 MHz, DMSO) δ 116.75, 130.46, 117.47, 124.331H NMR (400 MHz, DMSO) δ 8.27, 7.63, 7.50, 7.45.
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3174 (w), 3104 (m), 3051 (w), 3016 (w), 2959 (w), 2928 (w), 2898 (w), 2863 (w), 1704 (m), 1666 (vs), 1622 (s), 1519 (m), 1472 (s), 1453 (s), 1418 (m), 1336 (vs), 1323 (s), 1264 (m), 1245 (s), 1210 (s), 1156 (w), 1139 (w), 1113 (w), 1069 (m), 1017 (w), 993 (w), 943 (w), 864 (w), 792 (m), 761 (vs), 728 (m), 704 (vs), 677 (vs), 652 (vs), 540 (w), 459 (vs), 446 (s) cm–1.
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n.1
title: 5H-tetrazolo[1,5-a]quinoxalin-4-one
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: This dataset contains experimental data from a sample (5H-tetrazolo[1,5-a]quinoxalin-4-one, InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 12.56 (bs, 1H, NH), 8.26 (dd, 3J = 8.3 Hz, 4J = 1.4 Hz, 1H, CHar), 7.64–7.60 (m, 1H, CHar), 7.49 (dd, 3J = 8.3 Hz, 4J = 1.4 Hz, 1H, CHar), 7.46–7.42 (m, 1H, CHar). Spectrum contains water at 3.34 ppm and traces of non-deuterated DMSO at 2.54 ppm.
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for mass spectrometry (MS) MS (ESI, negative Mode), m/z (%): 186 [M-1]- (100), 158 (34), 111 (27). HRMS (ESI, C8H5N5O): calcd 186.0415, found 186.0412.
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n.2
title: 5H-tetrazolo[1,5-a]quinoxalin-4-one
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: This dataset contains experimental data from a sample (5H-tetrazolo[1,5-a]quinoxalin-4-one, InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/secovepjeibbpv-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5H-tetrazolo[1,5-a]quinoxalin-4-one)
title: InChI=1S/C8H5N5O/c14-8-7-10-11-12-13(7)6-4-2-1-3-5(6)9-8/h1-4H,(H,9,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 12.56 (bs, 1H, NH), 8.27 (d, 3J = 7.9 Hz, 1H, NCCHar), 7.63 (t, 3J = 7.8 Hz, 1H, CHar), 7.50 (d, 3J = 7.9 Hz, 1H, NCCHar), 7.45 (t, 3J = 7.8 Hz, 1H, CHar).Spectrum contains water at 3.35 ppm as well as aliphatic impurities at 1.98 ppm and 1.35–1.21 ppm.
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-methoxytetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 13C NMR (101 MHz, DMSO) δ 116.39, 127.94, 130.10, 128.30, 55.411H NMR (400 MHz, DMSO) δ 8.46, 7.98, 7.80, 7.76, 4.26.
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-methoxytetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 201 [M]+ (10), 173 (60), 158 (100), 106 (49), 90 (19), 78 (20).HRMS (EI, C9H7O1N5): calcd 201.0645, found 201.0646.
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-methoxytetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3092 (w), 2955 (w), 2166 (vw), 1578 (vs), 1523 (vs), 1486 (m), 1432 (s), 1346 (vs), 1322 (m), 1293 (m), 1245 (vs), 1215 (w), 1200 (vs), 1133 (m), 1106 (m), 1016 (w), 992 (w), 955 (vs), 901 (w), 771 (vs), 735 (w), 718 (m), 705 (w), 632 (s), 477 (m), 469 (vs), 414 (w) cm–1.
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n.1
title: 4-methoxytetrazolo[1,5-a]quinoxaline
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: This dataset contains experimental data from a sample (4-methoxytetrazolo[1,5-a]quinoxaline, InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-methoxytetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.46–8.44 (m, 1H, CHar), 7.99–7.97 (m, 1H, CHar), 7.82–7.73 (m, 2H, CHar), 4.25 (s, 3H, CH3).Spectrum contains water at 3.34 ppm.
DOI: 10.14272/vekbuddbmjnfnk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-methoxytetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C9H7N5O/c1-15-9-8-11-12-13-14(8)7-5-3-2-4-6(7)10-9/h2-5H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 151.3 (1C, Cq), 138.9 (1C, Cq), 135.2 (1C, Cq), 129.8 (1C, CHar), 127.8 (1C, CHar), 127.6 (1C, CHar), 123.6 (1C, Cq), 116.0 (1C, CHar), 54.9 (1C, CH3).
DOI: 10.14272/zrdhyumeexjhjn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-chloro-3-propan-2-ylquinoxaline)
title: InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 159.9 (1C, Cq), 147.3 (1C, Cq), 141.1 (1C, Cq), 140.7 (1C, Cq), 129.9 (1C, CHar), 129.8 (1C, CHar), 128.8 (1C, CHar), 128.0 (1C, CHar), 32.6 (1C, CH(CH3)2), 21.0 (2C, CH3).
DOI: 10.14272/zrdhyumeexjhjn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-chloro-3-propan-2-ylquinoxaline)
title: InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.07–8.05 (m, 1H, CHar), 7.99–7.96 (m, 1H, CHar), 7.75–7.68 (m, 2H, CHar), 3.71 (hept, 3J = 6.7 Hz, 1H, CH(CH3)2), 1.41 (d, 3J = 6.7 Hz, 6H, 2x CH3). Spectrum contains residual acetone at 2.23 ppm.
DOI: 10.14272/zrdhyumeexjhjn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-chloro-3-propan-2-ylquinoxaline)
title: InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 206/208 [M]+ (48/17), 205 (16), 191/193 (100/33), 178 (36), 171 (25), 155 (17), 129 (47), 102 (41).HRMS (EI, C11H11N235Cl1): calcd 206.0605, found 206.0604.
DOI: 10.14272/zrdhyumeexjhjn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-chloro-3-propan-2-ylquinoxaline)
title: InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3044 (vw), 2965 (m), 2927 (w), 2868 (w), 1561 (w), 1550 (w), 1483 (w), 1466 (w), 1456 (m), 1442 (w), 1380 (w), 1358 (w), 1310 (w), 1265 (s), 1194 (w), 1180 (w), 1157 (m), 1130 (m), 1116 (m), 1092 (vs), 1018 (vs), 965 (m), 926 (w), 902 (w), 874 (w), 798 (w), 764 (vs), 687 (m), 649 (w), 616 (vw), 592 (s), 494 (w), 459 (m), 436 (w), 412 (w) cm–1.
DOI: 10.14272/zrdhyumeexjhjn-uhfffaoysa-n.1
title: 2-chloro-3-propan-2-ylquinoxaline
title: InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/h3-7H,1-2H3

description: This dataset contains experimental data from a sample (2-chloro-3-propan-2-ylquinoxaline, InChI=1S/C11H11ClN2/c1-7(2)10-11(12)14-9-6-4-3-5-8(9)13-10/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/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F 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 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -66.7.
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3044, 1561, 1547, 1487, 1468, 1394, 1364, 1344, 1305, 1293, 1256, 1244, 1181, 1166, 1132, 1109, 1030, 997, 979, 945, 898, 884, 798, 773, 744, 650, 605, 589, 575, 527, 499, 458 cm–1.
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (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 mass spectrometry (MS) ESI: 233/235 (100/32) [M+1]+, 234 (10), 231 (25).HRMS (C9H6ClF3N2+H)+: calcd 233.0088, found 233.0086.
DOI: 10.14272/dsmmaqwrrjqvtq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (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 distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, CDCl3, ppm) δ = 133.6 (1C, CHarom), 131.5 (1C, CHarom), 129.9 (1C, CHarom), 128.3 (1C, CHarom)