cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fyomffhhdxmmiu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline)
title: InChI=1S/C16H13F3N2S/c1-21(2)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2899, 2865, 2858, 2812, 1604, 1556, 1531, 1481, 1444, 1419, 1410, 1365, 1321, 1262, 1255, 1231, 1215, 1194, 1170, 1141, 1103, 1076, 1052, 1008, 964, 943, 908, 891, 817, 807, 765, 749, 738, 726, 711, 695, 668, 633, 623, 615, 552, 541, 515, 486, 453, 446, 384 cm–1.
DOI: 10.14272/fmwjfhmfgdmyab-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(propan-2-ylamino)benzaldehyde)
title: InChI=1S/C10H13NO/c1-8(2)11-10-5-3-9(7-12)4-6-10/h3-8,11H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 9.71 (s, 1H), 7.63–7.78 (m, 2H), 6.59–6.59 (m, 2H), 4.23 (d, J = 4.2 Hz, 1H), 3.55–3.83 (m, 1H), 1.26 (d, J = 6.4 Hz, 6H).
DOI: 10.14272/fyomffhhdxmmiu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline)
title: InChI=1S/C16H13F3N2S/c1-21(2)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.00 (d, J = 0.6 Hz, 1H), 7.79 (d, J = 8.2 Hz, 1H), 7.73–7.76 (m, 2H), 7.35–7.39 (m, 1H), 6.61–6.59 (m, 2H), 2.91 (s, 6H).
DOI: 10.14272/fyomffhhdxmmiu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline)
title: InChI=1S/C16H13F3N2S/c1-21(2)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 100 °C): 322 (100), 306 (10). HRMS (C16H13N2F3S): Calcd 322.0746, Found 322.0744.
DOI: 10.14272/fyomffhhdxmmiu-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (N,N-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]aniline)
title: InChI=1S/C16H13F3N2S/c1-21(2)12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = –58.19.
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n.1
title: C13H9ClN2S
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1585, 1543, 1496, 1465, 1445, 1405, 1375, 1309, 1296, 1272, 1256, 1239, 1221, 1167, 1139, 1120, 1079, 1064, 1033, 1011, 983, 958, 898, 882, 853, 834, 816, 747, 722, 710, 691, 653, 643, 578, 521, 501, 443, 425, 412, 385 cm–1.
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n.1
title: C13H6F3NS
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: This dataset contains experimental data from a sample (2-(4-fluorophenyl)-1,3-benzothiazole, InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 260/262 (100/37), 225 (11), 121 (24). HRMS (C13H9N2ClS): Calcd 260.0175, Found 260.0176.
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 162.1, 152.5, 151.9, 150.4, 143.4, 137.0, 135.4, 128.7, 123.5, 121.5, 121.5, 119.8, 21.6.
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 40 °C): 229 (100), 181 (28), 131 (12), 108 (13).
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = –108.83.
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, ppm) δ = 8.49 (d, J = 5.1 Hz, 1H), 7.91–8.02 (m, 2H), 7.79 (dd, J = 5.3 Hz, J = 1.5 Hz, 1H), 7.70 (s, 1H), 7.35 (dd, J = 8.4 Hz, J = 1.3 Hz, 1H), 2.51 (s, 3H).
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.03–8.11 (m, 3H), 7.87 (d, J = 8.1 Hz, 1H), 7.49 (t, J = 7.7 Hz, 1H), 7.34–7.41 (m, 1H), 7.12–7.20 (m, 2H).
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 166.6, 164.3 (d, J = 251 Hz),154.0, 135.0, 129.9 (d, J = 3.9 Hz), 129.4 (d, J = 9.2 Hz, 2C), 126.3, 125.1, 123.1, 121.5, 116.0 (d, J = 22.3 Hz, 2C).
DOI: 10.14272/orvhfnyzxlmsan-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C13H9ClN2S/c1-8-2-3-10-11(6-8)17-13(16-10)9-4-5-15-12(14)7-9/h2-7H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(benzylamino)benzaldehyde)
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 190.3, 153.0, 137.9, 132.3 (2C), 128.9 (2C), 127.7, 127.4 (2C), 126.8, 112.0 (2C), 47.5. The spectrum contains cyclohexane (26.9 ppm).
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for mass spectrometry (MS) HRMS (C13H8NFS): Calcd 229.0361, Found 229.0361.
DOI: 10.14272/mwidlevlpmtjdu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-fluorophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3055, 1598, 1555, 1519, 1479, 1455, 1434, 1407, 1350, 1315, 1296, 1285, 1251, 1224, 1153, 1130, 1123, 1096, 1074, 1011, 987, 966, 939, 863, 833, 806, 754, 728, 696, 619, 550, 531, 497, 439, 395 cm–1.
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(benzylamino)benzaldehyde)
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(benzylamino)benzaldehyde)
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3356, 3060, 3029, 2869, 2809, 2730, 2699, 1665, 1586, 1566, 1524, 1508, 1491, 1464, 1453, 1423, 1396, 1348, 1303, 1265, 1219, 1164, 1154, 1123, 1082, 1073, 1028, 1015, 997, 980, 946, 912, 868, 852, 833, 813, 793, 745, 697, 653, 624, 598, 585, 573, 549, 515, 500, 436, 416, 399, 391 cm–1.
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 324 (100), 294 (12), 278 (35), 266 (16), 259 (11), 231 (10), 209 (22), 181 (34), 169 (10), 147 (12), 131 (31), 129 (32), 119 (11), 112 (22), 97 (19), 95 (11), 85 (23), 83 (22), 69 (65), 57 (47).
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for mass spectrometry (MS) HRMS (C14H7O2N2F3S): Calcd 324.0180, Found 324.0178.
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3104, 2919, 2856, 1596, 1526, 1475, 1463, 1422, 1405, 1374, 1344, 1334, 1317, 1262, 1255, 1218, 1177, 1166, 1143, 1101, 1077, 1055, 1011, 973, 907, 851, 817, 765, 752, 738, 711, 700, 684, 669, 605, 554, 523, 473, 458, 449, 395, 387 cm–1.
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 166.9, 153.6, 149.3, 138.7, 138.4, 129.6 (q, J = 32.8 Hz), 128.4 (2 C), 124.3 (2C), 124.0 (q, J = 272 Hz, 1C), 122.6, 122.4 (q, J = 3.8 Hz), 121.1 (q, J = 4.3 Hz).
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4-(benzylamino)benzaldehyde)
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 90 °C): 231 (15), 219 (10), 211 (100), 181 (38), 169 (15), 131 (40), 119 (18), 91 (97), 69 (48), 65 (13).
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(benzylamino)benzaldehyde)
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 9.74 (s, 1H), 7.73–7.68 (m, 2H), 7.41–7.29 (m, 6H), 6.69–6.67 (m, 2H), 4.44 (d, J = 5.5 Hz, 2H). The spectrum contains impurities and the solvent cyclohexane.
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = –61.89.
DOI: 10.14272/zxngwgzcpwdzjd-uhfffaoysa-n.1
title: 4-(benzylamino)benzaldehyde
title: InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2

description: This dataset contains experimental data from a sample (4-(benzylamino)benzaldehyde, InChI=1S/C14H13NO/c16-11-13-6-8-14(9-7-13)15-10-12-4-2-1-3-5-12/h1-9,11,15H,10H2). 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) mass spectrometry (MS)
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n.2
title: C14H7F3N2O2S
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: This dataset contains experimental data from a sample (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole, InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) mass spectrometry (MS)
DOI: 10.14272/nowqhdrueyryjh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-nitrophenyl)-5-(trifluoromethyl)-1,3-benzothiazole)
title: InChI=1S/C14H7F3N2O2S/c15-14(16,17)9-3-6-12-11(7-9)18-13(22-12)8-1-4-10(5-2-8)19(20)21/h1-7H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.40–8.32 (m, 3H), 8.29–8.22 (m, 2H), 8.06 (d, J = 8.4 Hz, 1H), 7.68 (dd, J = 8.4 Hz, J = 1.0 Hz, 1H).
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n.1
title: 4-(1,3-benzothiazol-2-yl)phenol
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: This dataset contains experimental data from a sample (4-(1,3-benzothiazol-2-yl)phenol, InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) mass spectrometry (MS)
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(1,3-benzothiazol-2-yl)phenol)
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, methanol-d4, ppm) δ = 7.92–7.99 (m, 4H), 7.50 (ddd, J = 8.3 Hz, J = 7.2 Hz, J = 1.2 Hz, 1H), 7.40 (ddd, J = 8.0 Hz, J = 7.2 Hz, J = 1.2 Hz, 1H), 6.90–6.96 (m, 2H). Missing Signal (1H, OH) due to H/D exchange in MeOD-d4.
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-nitrophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 90 °C): 256 (100), 226 (11), 210 (33), 198 (12), 181 (11), 131 (12), 69 (24).
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-(4-nitrophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: dataset for mass spectrometry (MS) HRMS (C13H8O2N2S): Calcd 256.0301, Found 256.0303.
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-nitrophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.23–8.43 (m, 4H), 8.15 (d, J = 7.8 Hz, 1H), 7.97 (d, J = 7.6 Hz, 1H), 7.44–7.62 (m, 2H).
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4-(1,3-benzothiazol-2-yl)phenol)
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: dataset for mass spectrometry (MS) HRMS (C13H9ONS): Calcd 227.0405, Found 227.0404.
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(1,3-benzothiazol-2-yl)phenol)
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2176, 1968, 1601, 1521, 1473, 1453, 1431, 1421, 1316, 1281, 1249, 1225, 1176, 1166, 1126, 1109, 1072, 1003, 975, 935, 827, 799, 754, 722, 705, 646, 623, 602, 548, 534, 509, 458, 446, 433, 408, 392 cm–1.
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n.1
title: 2-(4-nitrophenyl)-1,3-benzothiazole
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: This dataset contains experimental data from a sample (2-(4-nitrophenyl)-1,3-benzothiazole, InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-nitrophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 164.9, 154.0, 149.0, 139.1, 135.4, 128.2 (2C), 126.9, 126.2, 124.3 (2C), 123.9, 121.8.
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(1,3-benzothiazol-2-yl)phenol)
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 100 °C): 331 (11), 243 (14), 227 (100), 181 (72), 162 (13), 131 (54), 119 (12), 108 (23), 100 (17), 82 (10), 69 (40).
DOI: 10.14272/kejbdgqllllbge-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-nitrophenyl)-1,3-benzothiazole)
title: InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1604, 1594, 1558, 1518, 1473, 1456, 1429, 1403, 1375, 1341, 1320, 1310, 1293, 1249, 1235, 1219, 1172, 1121, 1106, 1073, 1012, 969, 851, 843, 765, 750, 728, 709, 684, 613, 586, 545, 524, 507, 470, 447, 433 cm–1.
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 167.1, 154.2, 152.3, 135.1, 131.0, 127.8, 127.2 (2C), 125.9 (2C), 122.5, 121.3, 34.9, 31.2 (3C), 21.5. One Signal is missing (1C), assumed to lie under the signal 127.2. Spectrum contains ca. 8% impurities according to 1H NMR measurement with the same sample.
DOI: 10.14272/odmdlcwsmsfwcw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(1,3-benzothiazol-2-yl)phenol)
title: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H NMR (400 MHz, methanol-d4, ppm) δ = 170.6, 162.2, 155.2, 135.9, 130.4 (2C), 127.7, 126.3, 126.1, 123.3, 122.9, 117.1 (2C).
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2955, 2900, 2865, 1606, 1562, 1511, 1483, 1453, 1405, 1359, 1311, 1283, 1265, 1231, 1201, 1119, 1104, 1014, 970, 891, 868, 843, 826, 810, 729, 690, 623, 568, 540, 442, 418 cm–1.
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 50 °C): 281 (79), 266 (100), 181 (24), 147 (17), 131 (22), 69 (35).
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: dataset for mass spectrometry (MS) HRMS (C18H19NS): Calcd 281.1233, Found 281.1234.
DOI: 10.14272/qnpxqkvfkdiped-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H17ClN2S/c1-3-20(4-2)14-8-5-12(6-9-14)17-19-15-11-13(18)7-10-16(15)21-17/h5-11H,3-4H2,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 130 °C): 316/318 (63/23), 301/303 (100/34), 273 (17), 244 (12), 181 (13), 131 (16), 69 (27).
DOI: 10.14272/svtdxkpybjxbjr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-chloro-2-phenyl-1,3-benzothiazole)
title: InChI=1S/C13H8ClNS/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 245/247 (100/37), 142/144 (15/5), 107 (11). HRMS (C13H8NClS): Calcd 245.0061, Found 245.0062.
DOI: 10.14272/svtdxkpybjxbjr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-chloro-2-phenyl-1,3-benzothiazole)
title: InChI=1S/C13H8ClNS/c14-10-6-7-12-11(8-10)15-13(16-12)9-4-2-1-3-5-9/h1-8H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3080, 1579, 1542, 1504, 1475, 1444, 1430, 1410, 1354, 1314, 1300, 1283, 1263, 1252, 1238, 1222, 1155, 1097, 1071, 1062, 1028, 966, 944, 918, 898, 882, 831, 806, 762, 733, 701, 687, 626, 583, 568, 470, 459, 429, 406 cm–1.
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n
title: 2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: This dataset contains experimental data from a sample (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole, InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3). 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) mass spectrometry (MS)
DOI: 10.14272/kmwdvziqofybia-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C18H19NS/c1-12-5-10-15-16(11-12)20-17(19-15)13-6-8-14(9-7-13)18(2,3)4/h5-11H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.01–8.04 (m, 2H), 7.96 (d, J = 8.2 Hz, 1H), 7.69 (s, 1H), 7.50–7.54 (m, 2H), 7.31 (dd, J = 8.3 Hz, J = 1.3 Hz, 1H), 2.51 (s, 3H), 1.38 (s, 9H). Spectrum contains ca. 8% impurities.