3-(2-BENZOTHIAZOLYLTHIO)PROPIONIC ACID(4767-00-4) 1H NMR
Product Name3-(2-BENZOTHIAZOLYLTHIO)PROPIONIC ACID
CAS4767-00-4
Molecular FormulaC10H9NO2S2
Molecular Weight239.31
InChIInChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChIKey DXSBAOMLHPFLMW-UHFFFAOYSA-N
SmilesC(O)(=O)CCSC1=NC2=CC=CC=C2S1
-
MassMS-KW-0239 3-(2-benzothiazolylthio)propionic acid C10H9NO2S2 (Mass of molecular ion: 239)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 2.3 25.0 1.0 26.0 5.7 27.0 13.4 28.0 3.1 37.0 1.3 38.0 2.2 39.0 4.0 43.0 1.0 44.0 2.6 45.0 10.6 50.0 2.2 51.0 2.1 52.0 1.7 53.0 1.0 55.0 12.0 58.0 3.0 59.0 1.3 61.0 1.0 61.5 1.5 62.0 2.0 63.0 7.1 64.0 6.6 65.0 4.0 69.0 11.3 70.0 2.8 71.0 1.9 72.0 18.0 73.0 1.0 74.0 1.2 75.0 1.5 76.0 2.0 77.0 1.1 78.0 1.1 81.0 1.5 82.0 4.6 83.0 1.0 83.5 8.4 84.0 2.1 90.0 1.7 91.0 9.6 95.0 1.9 96.0 8.3 102.0 2.2 103.0 4.9 107.0 1.1 108.0 14.0 109.0 13.3 110.0 1.6 122.0 5.0 123.0 9.2 124.0 1.0 133.0 1.1 134.0 1.3 135.0 5.3 136.0 2.8 139.0 1.0 140.0 6.1 141.0 1.0 160.0 1.2 166.0 5.8 167.0 100.0 168.0 10.8 169.0 9.4 180.0 1.6 193.0 4.4 194.0 11.1 195.0 1.7 196.0 1.0 239.0 6.2
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C10H9NO2S 0.039 g : 0.5 ml DMSO-d6 3-(2-benzothiazolylthio)propionic acid 
Assign. Shift(ppm)
A 12.5 B 8.016 C 7.889 D 7.483 E 7.382 F 3.551 G 2.848
Hz ppm Int.5020.38 12.558 19 3209.11 8.028 329 3208.56 8.026 346 3208.01 8.025 343 3201.24 8.008 362 3200.69 8.007 358 3200.14 8.005 349 3159.10 7.903 361 3158.56 7.901 350 3151.41 7.883 364 3151.05 7.882 393 3150.50 7.881 360 2999.92 7.504 181 2999.01 7.502 189 2992.60 7.486 294 2991.86 7.484 359 2984.54 7.466 229 2983.62 7.464 220 2958.34 7.400 251 2957.43 7.398 257 2950.28 7.380 370 2943.14 7.362 170 2942.22 7.360 163 1426.42 3.568 457 1419.64 3.552 1000 1412.86 3.535 480 1145.06 2.865 496 1138.28 2.848 999 1131.32 2.830 436
in DMSO-d6
KBr disk
Nujol
