3-SULFOLENE(77-79-2) MS
Product Name3-SULFOLENE
CAS77-79-2
Molecular FormulaC4H6O2S
Molecular Weight118.15
InChIInChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKey MBDNRNMVTZADMQ-UHFFFAOYSA-N
SmilesC1S(=O)(=O)CC=C1
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MassMS-NW-5046 2,5-dihydrothiophene 1,1-dioxide C4H6O2S (Mass of molecular ion: 118)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.2 25.0 1.7 25.5 2.1 26.0 12.0 27.0 40.2 28.0 32.3 32.0 6.3 37.0 3.5 38.0 4.8 39.0 82.6 40.0 2.8 48.0 41.2 49.0 6.1 50.0 19.6 51.0 18.6 52.0 9.3 53.0 55.8 54.0 92.9 55.0 4.0 64.0 100.0 66.0 5.0 76.0 1.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H6 O2 S 0.039 g : 0.5 ml CDCl3 2,5-dihydrothiophene 1,1-dioxide 
Assign. Shift(ppm)
A 3.751 B 6.079
Hz ppm Int.547.13 6.110 26 545.00 6.086 237 544.56 6.081 349 544.06 6.075 252 542.19 6.054 38 336.25 3.755 1000 335.75 3.749 982
in CDCl3
CCl4 solution
KBr disc
nujol mull
