CID 9543414

3-hydroxytetrahydrothiophene-2-carboxylate

Structural Information

Molecular Formula
C5H8O3S
SMILES
C1CSC(C1O)C(=O)O
InChI
InChI=1S/C5H8O3S/c6-3-1-2-9-4(3)5(7)8/h3-4,6H,1-2H2,(H,7,8)
InChIKey
YUHSYXLUVPOHDI-UHFFFAOYSA-N
Compound name
3-hydroxythiolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

148.01941 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.026686 129.3
[M+Na]+ 171.008628 136.3
[M-H]- 147.012134 130.4
[M+NH4]+ 166.053233 151.4
[M+K]+ 186.982568 134.6
[M+H-H2O]+ 131.016670 125.1
[M+HCOO]- 193.017611 144.4
[M+CH3COO]- 207.033261 165.9
[M+Na-2H]- 168.994076 129.3
[M]+ 148.01886142 127.5
[M]- 148.01995858 127.5
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

patents stripe