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

6
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

literature stripe

Patent stripe

patents stripe