CID 4362567

3-thiopheneacetic acid, 2,3-dihydro-, 1,1-dioxide

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 132.2
[M+Na]+ 199.00355 141.4
[M-H]- 175.00705 135.1
[M+NH4]+ 194.04815 155.8
[M+K]+ 214.97749 139.7
[M+H-H2O]+ 159.01159 128.7
[M+HCOO]- 221.01253 150.5
[M+CH3COO]- 235.02818 171.1
[M+Na-2H]- 196.98900 134.8
[M]+ 176.01378 134.5
[M]- 176.01488 134.5
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.