CID 428044

1,1-dioxo-1lambda6-thiolane-3-carboxylic acid

Structural Information

Molecular Formula
C5H8O4S
SMILES
C1CS(=O)(=O)CC1C(=O)O
InChI
InChI=1S/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)
InChIKey
ASRQWTBGINUTIX-UHFFFAOYSA-N
Compound name
1,1-dioxothiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

152
Patents

164.01433 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02161 129.5
[M+Na]+ 187.00355 138.1
[M-H]- 163.00705 132.2
[M+NH4]+ 182.04815 153.5
[M+K]+ 202.97749 136.8
[M+H-H2O]+ 147.01159 126.3
[M+HCOO]- 209.01253 146.6
[M+CH3COO]- 223.02818 168.5
[M+Na-2H]- 184.98900 131.7
[M]+ 164.01378 130.1
[M]- 164.01488 130.1
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