2-(Benzothioylthio)acetic acid(942-91-6) MS
Product Name2-(Benzothioylthio)acetic acid
CAS942-91-6
Molecular FormulaC9H8O2S2
Molecular Weight212.29
InChIInChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey XBEIANFIOZTEDE-UHFFFAOYSA-N
SmilesC(O)(=O)CSC(C1=CC=CC=C1)=S
-
MassMS2014-05087CW (thiobenzoylthio)acetic acid C9H8O2S2 (Mass of molecular ion: 212)
Source Temperature: 245 °C Sample Temperature: 20 °C Direct, 70 eV
18.0 1.6 45.0 2.1 50.0 1.9 51.0 6.7 69.0 3.3 77.0 23.2 78.0 1.7 93.0 1.7 105.0 7.0 121.0 100.0 122.0 8.6 123.0 4.7 179.0 2.6 212.0 11.9 213.0 1.4 214.0 1.2
90 MHz in CDCl3
-
1H NMR 89.56 MHz C9 H8 O2 S2 0.045 g : 0.5 ml CDCl3 (thiobenzoylthio)acetic acid 
Assign. Shift(ppm)
A 11.01 B 8.02 C 7.50 D 7.39 E 4.273
Hz ppm Int.989.59 11.050 35 987.88 11.031 47 987.28 11.024 50 986.25 11.013 54 985.57 11.005 53 723.84 8.083 143 722.39 8.066 167 720.42 8.044 77 718.03 8.018 59 715.81 7.993 201 715.04 7.984 101 714.01 7.973 203 713.16 7.963 73 678.04 7.571 73 677.44 7.565 80 675.05 7.538 38 672.83 7.513 100 671.12 7.494 169 668.90 7.469 188 668.21 7.462 234 666.67 7.444 99 663.60 7.410 69 662.40 7.397 77 660.95 7.380 190 660.27 7.373 122 658.81 7.357 32 656.16 7.327 33 654.63 7.310 56 653.94 7.302 45 652.23 7.283 40 382.73 4.274 1000
in CDCl3
KBr disc
nujol mull
