CID 129925179

99418-18-5

Structural Information

Molecular Formula
C6H8O4S
SMILES
C1CC(=CS(=O)(=O)C1)C(=O)O
InChI
InChI=1S/C6H8O4S/c7-6(8)5-2-1-3-11(9,10)4-5/h4H,1-3H2,(H,7,8)
InChIKey
QXWCCUNTWLGBAB-UHFFFAOYSA-N
Compound name
1,1-dioxo-3,4-dihydro-2H-thiopyran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.01433 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02161 130.6
[M+Na]+ 199.00355 138.7
[M-H]- 175.00705 133.2
[M+NH4]+ 194.04815 152.3
[M+K]+ 214.97749 137.1
[M+H-H2O]+ 159.01159 126.6
[M+HCOO]- 221.01253 146.8
[M+CH3COO]- 235.02818 171.5
[M+Na-2H]- 196.98900 134.6
[M]+ 176.01378 130.8
[M]- 176.01488 130.8
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.