CID 11332641

267667-78-7

Structural Information

Molecular Formula
C5H6O4S
SMILES
C1C=C(CS1(=O)=O)C(=O)O
InChI
InChI=1S/C5H6O4S/c6-5(7)4-1-2-10(8,9)3-4/h1H,2-3H2,(H,6,7)
InChIKey
GSPYMZGNJJKNFW-UHFFFAOYSA-N
Compound name
1,1-dioxo-2,5-dihydrothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

161.99867 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.00595 127.7
[M+Na]+ 184.98789 137.4
[M-H]- 160.99139 130.9
[M+NH4]+ 180.03249 151.9
[M+K]+ 200.96183 135.9
[M+H-H2O]+ 144.99593 124.4
[M+HCOO]- 206.99687 146.3
[M+CH3COO]- 221.01252 168.1
[M+Na-2H]- 182.97334 130.8
[M]+ 161.99812 129.7
[M]- 161.99922 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.