S-(N,N-Dimethylthiocarbamoyl)thioglycolic acid(4007-01-6) MS
Product NameS-(N,N-Dimethylthiocarbamoyl)thioglycolic acid
CAS4007-01-6
Molecular FormulaC5H9NO2S2
Molecular Weight179.26
InChIInChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey FYGUGMCPHDSCLF-UHFFFAOYSA-N
SmilesC(O)(=O)CSC(N(C)C)=S
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MassMS-IW-9732 ((N,N-dimethylthiocarbamoyl)thio)acetic acid C5H9NO2S2 (Mass of molecular ion: 179)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
15.0 2.2 18.0 2.4 28.0 1.9 42.0 9.6 43.0 2.0 44.0 17.6 45.0 4.6 46.0 1.5 47.0 3.8 56.0 2.1 59.0 1.6 60.0 1.0 61.0 1.0 72.0 4.5 73.0 7.4 74.0 5.2 76.0 2.1 77.0 4.7 88.0 100.0 89.0 5.3 90.0 4.8 120.0 3.6 179.0 32.0 180.0 2.4 181.0 3.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C5 H9 N O2 S2 0.040 g : 0.5 ml DMSO-d6 ((N,N-dimethylthiocarbamoyl)thio)acetic acid 
Assign. Shift(ppm)
A 12.7 B 4.091 C *1 3.453 D *1 3.381
Hz ppm Int.5090.01 12.737 45 1635.31 4.092 947 1380.16 3.454 1000 1351.40 3.382 979
in DMSO-d6
KBr disc
nujol mull
