CID 4362567

17236-25-8

Structural Information

Molecular Formula
C6H8O4S
SMILES
C1C(C=CS1(=O)=O)CC(=O)O
InChI
InChI=1S/C6H8O4S/c7-6(8)3-5-1-2-11(9,10)4-5/h1-2,5H,3-4H2,(H,7,8)
InChIKey
SLMDSFRWWIKZCT-UHFFFAOYSA-N
Compound name
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

176.01433 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 135.7
[M+Na]+ 199.00355 144.4
[M+NH4]+ 194.04815 144.1
[M+K]+ 214.97749 138.7
[M-H]- 175.00705 134.6
[M+Na-2H]- 196.98900 139.6
[M]+ 176.01378 136.9
[M]- 176.01488 136.9
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

No patent data available for this compound.