(2-BENZOTHIAZOLYLTHIO)ACETIC ACID(6295-57-4) 1H NMR
Product Name(2-BENZOTHIAZOLYLTHIO)ACETIC ACID
CAS6295-57-4
Molecular FormulaC9H7NO2S2
Molecular Weight225.29
InChIInChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
InChIKey ZZUQWNYNSKJLPI-UHFFFAOYSA-N
SmilesC(O)(=O)CSC1=NC2=CC=CC=C2S1
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MassMS-KW-0078 (2-benzothiazolylthio)acetic acid C9H7NO2S2 (Mass of molecular ion: 225)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.6 18.0 8.0 28.0 4.1 31.0 1.1 32.0 1.2 34.0 1.8 37.0 1.4 38.0 2.9 39.0 8.0 42.0 2.2 44.0 16.4 45.0 25.4 46.0 2.8 47.0 1.7 50.0 5.0 51.0 4.9 52.0 1.7 54.0 1.1 57.0 1.9 58.0 6.0 59.0 1.0 60.0 1.8 61.0 1.4 62.0 3.0 63.0 13.7 64.0 6.5 65.0 3.1 69.0 21.6 70.0 3.6 71.0 1.9 74.0 2.4 75.0 4.4 76.0 4.9 77.0 7.2 78.0 3.3 81.0 3.0 82.0 9.1 83.0 1.7 83.5 1.6 84.0 2.0 89.5 1.8 90.0 8.9 90.5 2.0 91.0 6.2 93.0 1.8 94.0 1.6 95.0 3.4 96.0 4.4 102.0 9.0 103.0 5.4 104.0 3.8 106.0 1.0 107.0 3.8 108.0 49.3 109.0 12.1 110.0 3.1 112.5 1.6 116.0 4.1 117.0 1.7 120.0 1.0 121.0 3.8 122.0 15.8 123.0 4.1 124.0 1.2 133.0 3.9 134.0 4.4 135.0 37.1 136.0 34.0 137.0 4.5 138.0 1.8 139.0 3.2 140.0 2.0 146.0 1.1 148.0 62.7 149.0 21.2 150.0 4.8 151.0 2.7 163.0 1.3 165.0 1.8 166.0 20.2 167.0 18.7 168.0 3.8 169.0 1.8 178.0 2.9 179.0 37.2 180.0 48.9 181.0 100.0 182.0 14.9 183.0 9.5 184.0 1.0 207.0 10.1 208.0 1.9 209.0 1.1 225.0 50.2 226.0 6.8 227.0 5.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H7 N O2 S2 0.036 g : 0.5 ml DMSO-d6 (2-benzothiazolylthio)acetic acid 
Assign. Shift(ppm)
A 13. B 8.021 C 7.855 D 7.473 E 7.376 F 4.272
Hz ppm Int.3210.39 8.034 155 3209.75 8.032 170 3209.11 8.030 169 3202.27 8.013 172 3201.84 8.012 174 3200.99 8.010 167 3144.36 7.868 158 3143.72 7.867 173 3143.29 7.866 166 3136.24 7.848 176 3135.60 7.846 193 3135.17 7.845 176 2995.42 7.496 86 2994.14 7.492 88 2987.94 7.477 145 2987.09 7.475 171 2980.04 7.457 114 2978.76 7.454 104 2955.04 7.395 120 2953.75 7.391 121 2946.92 7.374 178 2939.65 7.356 87 2938.58 7.353 76 1707.55 4.273 1000
in DMSO-d6
