CID 5150067

Dihydrothiophen-3(2h)-one 1,1-dioxide

Structural Information

Molecular Formula
C4H6O3S
SMILES
C1CS(=O)(=O)CC1=O
InChI
InChI=1S/C4H6O3S/c5-4-1-2-8(6,7)3-4/h1-3H2
InChIKey
UOEHJNULMZMQNM-UHFFFAOYSA-N
Compound name
1,1-dioxothiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

134.00377 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.01105 120.8
[M+Na]+ 156.99299 130.9
[M-H]- 132.99649 125.3
[M+NH4]+ 152.03759 147.0
[M+K]+ 172.96693 129.8
[M+H-H2O]+ 117.00103 117.6
[M+HCOO]- 179.00197 140.7
[M+CH3COO]- 193.01762 165.2
[M+Na-2H]- 154.97844 124.9
[M]+ 134.00322 122.1
[M]- 134.00432 122.1
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