cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = –61.71.
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 70 °C): 323 (99), 295 (100), 281 (26), 262 (29), 243 (31), 231 (48), 181 (49), 131 (37), 69 (65).
DOI: 10.6085/aa/proxxx_015mtbd014r00_20110930.40.1
title: (:unkn)
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n.1
title: C16H12F3NOS
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) mass spectrometry (MS)
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for mass spectrometry (MS) HRMS (C16H12ONF3S): Calcd 323.0586, Found 323.0587.
DOI: 10.14272/pqnmdykegijctr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, ppm) δ = 8.04–8.09 (m, 2H), 7.94 (d, J = 8.3 Hz, 1H), 7.68 (s, 1H), 7.31 (dd, J = 8.3 Hz, J = 1.1 Hz, 1H), 7.15–7.20 (m, 2H), 2.50 (s, 3H). The spectrum contains impurities of ca. 6%.
DOI: 10.14272/pqnmdykegijctr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CHLOROFORM-d, ppm) δ = 21.5, 116.1 (d, J = 22.0 Hz, 2C), 121.3, 122.6, 128.0, 129.3 (d, J = 8.8 Hz, 2C), 130.0 (d, J = 3.0 Hz), 135.2, 135.4, 152.2, 164.3 (d, J = 251 Hz), 165.6. The spectrum contains impurities of ca. 6% according to 1H NMR measurement with the same sample.
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.27 (s, 1H), 7.96 (m, 2H), 8.00–7.98 (d, J = 8.2 Hz, 1H), 7.55 (d, J = 8.4 Hz, 1H), 6.98–6.96 (m, 2H), 4.09 (q, J = 7.0 Hz, 2H), 1.45 (t, J = 7.0 Hz, 3H). The spectrum contains impurities of ca. 3%.
DOI: 10.14272/pqnmdykegijctr-uhfffaoysa-n.1
title: 2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: This dataset contains experimental data from a sample (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole, InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 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/pqnmdykegijctr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 243 (100), 231 (21), 181 (86), 162 (11), 131 (71), 121 (18), 119 (13). HRMS (C14H10NFS): Calcd 243.0513, Found 243.0513.
DOI: 10.14272/pqnmdykegijctr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2920, 2852, 1594, 1556, 1515, 1481, 1451, 1406, 1381, 1349, 1310, 1300, 1284, 1255, 1242, 1226, 1155, 1129, 1099, 1062, 1044, 1010, 973, 952, 936, 879, 840, 814, 799, 742, 714, 702, 692, 620, 589, 566, 528, 503, 484, 433, 395 cm–1.
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 169.9, 161.7, 153.8, 138.2, 129.2 (2C), 128.7 (q, J = 32.7 Hz), 125.5, 124.3 (q, J = 272 Hz), 122.0, 120.9 (q, J = 3.7 Hz), 119.8 (q, J = 3.8 Hz), 114.9 (2C), 63.7, 14.6. The spectrum contains impurities of ca. 3% according to 1H measurement with the same sample.
DOI: 10.14272/nisurzrtiysnsa-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H12F3NOS/c1-2-21-12-6-3-10(4-7-12)15-20-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9H,2H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2986, 2928, 2901, 2876, 1600, 1573, 1521, 1483, 1471, 1446, 1417, 1392, 1318, 1306, 1249, 1226, 1214, 1171, 1147, 1113, 1078, 1044, 1008, 969, 961, 922, 909, 894, 886, 837, 820, 800, 760, 738, 725, 709, 698, 670, 626, 613, 589, 565, 554, 537, 508, 446, 402, 387 cm–1.
DOI: 10.14272/pqnmdykegijctr-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole)
title: InChI=1S/C14H10FNS/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = –109.27.
DOI: 10.6085/aa/pts001_021mhp2012r00_20101128.40.1
title: (:unkn)
DOI: 10.14272/yemjqxmsjphnfj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.6, 152.3, 149.3, 134.4, 133.7, 128.7 (2C), 127.1, 121.4, 120.9, 120.4, 110.8 (2C), 44.1 (2C), 21.2, 12.3 (2C).
DOI: 10.14272/yemjqxmsjphnfj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2969, 2884, 2872, 1602, 1555, 1528, 1487, 1473, 1467, 1449, 1427, 1409, 1379, 1359, 1344, 1318, 1308, 1280, 1269, 1257, 1229, 1188, 1155, 1123, 1093, 1072, 1014, 1001, 961, 944, 926, 865, 818, 810, 794, 731, 683, 627, 576, 565, 538, 517, 494, 438, 416, 381 cm–1.
DOI: 10.6085/aa/proxxx_015mtbd014r00_20111229.40.1
title: (:unkn)
DOI: 10.14272/yemjqxmsjphnfj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 110 °C): 296 (93), 281 (100), 252 (22), 224 (10), 181 (16), 141 (10), 131 (16), 69 (26). HRMS (C18H20N2S): Calcd 296.1342, Found 296.1344.
DOI: 10.14272/vwiuyppdmzviqo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 167.3, 153.4, 138.5, 136.6, 132.7 (2C), 129.3 (q, J = 32.7 Hz), 127.9 (2C), 123.9 (q, J = 273 Hz), 122.4, 122.2 (q, J = 3.6 Hz), 120.8 (q, J = 3.6 Hz), 118.0, 114.6.
DOI: 10.14272/vwiuyppdmzviqo-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = –61.81.
DOI: 10.14272/yemjqxmsjphnfj-uhfffaoysa-n.1
title: N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
title: InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

description: This dataset contains experimental data from a sample (N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline, InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3). 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/yemjqxmsjphnfj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-diethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C18H20N2S/c1-4-20(5-2)15-9-7-14(8-10-15)18-19-16-11-6-13(3)12-17(16)21-18/h6-12H,4-5H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.98–7.96 (m, 2H), 7.95 (d, J = 8.2 Hz, 1H), 7.61 (s, 1H), 7.28 (dd, J = 8.2 Hz, J = 1.2 Hz, 1H), 6.71–6.69 (m, 2H), 3.38 (q, J = 7.0 Hz, 4H), 2.48 (s, 3H), 1.19 (t, J = 7.1 Hz, 6H).
DOI: 10.14272/ggfywxbsnmokok-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 167.7, 152.4, 151.4, 134.6, 134.3, 128.9 (2C), 127.5, 122.6, 121.8, 121.2, 112.0 (2C), 30.3, 21.5. The spectrum contains visible impurities at 137.0, 132.3, 115.3, 20.0 ppm.
DOI: 10.14272/ggfywxbsnmokok-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3298, 3260, 3036, 2911, 2900, 2816, 1602, 1560, 1542, 1517, 1477, 1453, 1427, 1417, 1341, 1311, 1279, 1256, 1245, 1226, 1177, 1133, 1110, 1068, 1004, 963, 888, 851, 821, 804, 792, 705, 694, 620, 596, 561, 504, 467, 428, 387 cm–1.
DOI: 10.14272/ggfywxbsnmokok-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 7.89–7.93 (m, 2H), 7.87 (d, J = 8.2 Hz, 1H), 7.64 (s, 1H), 7.25 (dd, J = 8.2 Hz, J = 1.1 Hz, 1H), 6.63–6.67 (m, 2H), 4.14 (br. s, 1H), 2.91 (s, 3H), 2.48 (s, 3H). The spectrum contains impurities at 6.96–7.00 ppm.
DOI: 10.14272/vwiuyppdmzviqo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 90 °C): 304 (100), 181 (22), 157 (10), 131 (22). HRMS (C15H7N2F3S): Calcd 304.0277, Found 304.0276.
DOI: 10.14272/ggfywxbsnmokok-uhfffaoysa-n.1
title: N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
title: InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3

description: This dataset contains experimental data from a sample (N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline, InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3). 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/ggfywxbsnmokok-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C15H14N2S/c1-10-3-8-13-14(9-10)18-15(17-13)11-4-6-12(16-2)7-5-11/h3-9,16H,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 110 °C): 381 (11), 331 (15), 281 (10), 262 (10), 254 (100),243 (10), 231 (14), 181 (53), 131 (54), 119 (11), 100 (10), 69 (62). HRMS (C15H14N2S): Calcd 254.0872, Found 254.0873.
DOI: 10.14272/vwiuyppdmzviqo-uhfffaoysa-n.1
title: C15H7F3N2S
title: InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H

description: This dataset contains experimental data from a sample (InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H). 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)
DOI: 10.14272/vwiuyppdmzviqo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H7F3N2S/c16-15(17,18)11-5-6-13-12(7-11)20-14(21-13)10-3-1-9(8-19)2-4-10/h1-7H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.32 (s, 1H), 8.16–8.14 (m, 2H), 8.01 (d, J = 8.4 Hz, 1H), 7.77–7.75 (m, 2H), 7.64 (dd, J = 8.4 Hz, J = 1.2 Hz, 1H).
DOI: 10.14272/zycyjfgyapfpff-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol)
title: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 169.5, 159.8, 152.2, 151.3, 131.9, 129.8, 126.2, 124.1, 121.2, 121.0, 105.8, 104.1, 97.8, 44.5 (2C), 12.7 (2C).
DOI: 10.14272/zycyjfgyapfpff-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol)
title: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2969, 2930, 2893, 2870, 1630, 1586, 1556, 1535, 1481, 1464, 1454, 1434, 1417, 1375, 1354, 1345, 1334, 1301, 1291, 1280, 1256, 1239, 1223, 1194, 1164, 1133, 1093, 1069, 1017, 961, 936, 857, 843, 824, 789, 770, 756, 728, 714, 702, 692, 650, 579, 551, 528, 506, 457, 433, 402, 379 cm–1.
DOI: 10.14272/vkefwpzgdknhpj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 170.7, 154.0, 151.1, 138.0, 129.3 (2C), 128.6 (q, J = 32.7 Hz), 124.3 (q, J = 272 Hz), 121.8, 121.7, 120.5 (q, J = 3.6 Hz), 119.2 (q, J = 4.3 Hz), 112.3 (2C), 38.1, 14.6.
DOI: 10.14272/zycyjfgyapfpff-uhfffaoysa-n.1
title: 2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol
title: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

description: This dataset contains experimental data from a sample (2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol, InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3). 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/vkefwpzgdknhpj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3421, 2968, 2927, 2898, 2861, 1609, 1572, 1531, 1492, 1470, 1455, 1417, 1387, 1327, 1317, 1256, 1228, 1214, 1187, 1173, 1146, 1111, 1078, 1054, 1013, 963, 932, 908, 890, 830, 812, 761, 735, 724, 710, 694, 669, 629, 612, 589, 571, 552, 537, 506, 460, 443, 418, 409, 385 cm–1.
DOI: 10.14272/zycyjfgyapfpff-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol)
title: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 110 °C): 298 (76), 283 (100), 255 (13), 198 (11). HRMS (C17H18ON2S): Calcd 298.1134, Found 298.1136.
DOI: 10.14272/vkefwpzgdknhpj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, Matrix: 3-NBA), m/z (%): 323 (100), 307 (13), 95 (11). HRMS (C16H14N2F3S): Calcd 323.0830, Found 323.0831.
DOI: 10.14272/vkefwpzgdknhpj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.23 (s, 1H), 7.84–7.96 (m, 3H), 7.46–7.58 (m, 1H), 6.66–6.64 (m, 2H), 3.90–4.44 (m, 1H), 3.25 (q, J = 7.1 Hz, 2H), 1.30 (t, J = 7.1 Hz, 3H).
DOI: 10.14272/vkefwpzgdknhpj-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = –61.69.
DOI: 10.14272/zycyjfgyapfpff-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(1,3-benzothiazol-2-yl)-5-(diethylamino)phenol)
title: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 12.58 (br. s., 1H), 7.87 (d, J = 7.9 Hz, 1H), 7.82 (dd, J = 7.9 Hz, J = 0.5 Hz, 1H), 7.41–7.49 (m, 2H), 7.28–7.33 (m, 1H), 6.30 (br. s., 2H), 3.41 (q, J = 7.1 Hz, 4H), 1.23 (t, J = 7.1 Hz, 6H).
DOI: 10.14272/fhjrkgxjbxpbga-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(1,3-benzothiazol-2-yl)-N-methylaniline)
title: InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 120 °C): 240 (100), 231 (14), 181 (58), 131 (52), 119 (10), 100 (12), 69 (98). HRMS (C14H12N2S): Calcd 240.0716, Found 240.0716.
DOI: 10.14272/fhjrkgxjbxpbga-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(1,3-benzothiazol-2-yl)-N-methylaniline)
title: InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3299, 2884, 2816, 1603, 1538, 1511, 1463, 1437, 1415, 1340, 1314, 1284, 1253, 1246, 1225, 1180, 1158, 1131, 1110, 1073, 1066, 1027, 1018, 1007, 960, 929, 864, 852, 821, 756, 725, 691, 627, 622, 549, 503, 472, 428, 395 cm–1.
DOI: 10.14272/vkefwpzgdknhpj-uhfffaoysa-n.1
title: C16H13F3N2S
title: InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H13F3N2S/c1-2-20-12-6-3-10(4-7-12)15-21-13-9-11(16(17,18)19)5-8-14(13)22-15/h3-9,20H,2H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/fhjrkgxjbxpbga-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(1,3-benzothiazol-2-yl)-N-methylaniline)
title: InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.00 (d, J = 8.1 Hz, 1H), 7.92–7.96 (m, 2H), 7.85 (dd, J = 7.9 Hz, J = 0.6 Hz, 1H), 7.45 (ddd, J = 8.2 Hz, J = 7.2 Hz, J = 1.2 Hz, 1H), 7.30–7.34 (m, 1H), 6.63–6.67 (m, 2H), 2.91 (s, 3H). 1H is missing (1H, NH). Spectrum contains ca. 8% impurities.
DOI: 10.14272/fhjrkgxjbxpbga-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(1,3-benzothiazol-2-yl)-N-methylaniline)
title: InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3 [77.0 ppm], ppm) δ = 168.8, 154.2, 151.6, 134.4, 129.1 (2C), 126.0, 124.2, 122.4, 122.2, 121.3, 112.0 (2C), 30.3. Spectrum contains ca. 8% impurities according to 1H NMR measurement of the same sample.
DOI: 10.14272/oeopvjyucsqvmj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N,N-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline)
title: InChI=1S/C16H16N2S/c1-11-4-9-14-15(10-11)19-16(17-14)12-5-7-13(8-6-12)18(2)3/h4-10H,1-3H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 100 °C): 268 (100), 252 (10), 181 (17), 134 (10), 131 (17), 69 (30).
DOI: 10.5281/zenodo.3690495
title: SmartCom XML Scheme Definition (XSD) for a Machine-readable Communication of Fundamental Constants in Metrology

description: The XSD defines a data structure for an unambiguous, easy-to-use, safe and uniform exchange of fundamental physical constants and mathematical constants in a machine-readable data format. The data elements for constants are defined in the Digital System of Units (D-SI) metadata model from the EMPIR project 17IND02 SmartCom. The development of the data structure was based on an own analysis of minimum requirement for transfering the data of fundamental physical constants "as are" provided by CODATA into a machine-readable form. Furthermore, the considerations for the transformation comprise traceability to the original CODATA values. The availability of machine-readable data of fundamental physical constants that can easy be accessed by software and that are traceable to a international accepted definition is essential for various areas of metrology where the International System of Units (SI) is of key-importance.
description: The development of the unified meta data format for the exchange of measurement data in ICT applications and its implementation using XML is part of the research project EMPIR 17IND02 (title: SmartCom). This project has received funding from the EMPIR programme co-financed by the Participating States and from the European Union's Horizon 2020 research and innovation programme.
description: {"references": ["Web ressource XML scheme for fundamental constants: https://www.ptb.de/si/codata/codata.xsd"]}