CID 70941

1193-10-8

Structural Information

Molecular Formula
C5H8O2S
SMILES
CC1=CCS(=O)(=O)C1
InChI
InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
InChIKey
FAYFWMOSHFCQPG-UHFFFAOYSA-N
Compound name
3-methyl-2,5-dihydrothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

502
Patents

132.0245 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.03178 125.0
[M+Na]+ 155.01372 135.8
[M+NH4]+ 150.05832 135.5
[M+K]+ 170.98766 128.3
[M-H]- 131.01722 126.1
[M+Na-2H]- 152.99917 131.1
[M]+ 132.02395 127.3
[M]- 132.02505 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe