CID 3034757

2-thioxothiazolidine-4-carboxylic acid

Structural Information

Molecular Formula
C4H5NO2S2
SMILES
C1C(NC(=S)S1)C(=O)O
InChI
InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)
InChIKey
SQUOCHQOQMZGQP-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

94
References

155
Patents

162.97617 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.98345 130.8
[M+Na]+ 185.96539 138.8
[M-H]- 161.96889 130.4
[M+NH4]+ 181.00999 151.1
[M+K]+ 201.93933 134.9
[M+H-H2O]+ 145.97343 126.3
[M+HCOO]- 207.97437 139.3
[M+CH3COO]- 221.99002 167.8
[M+Na-2H]- 183.95084 128.9
[M]+ 162.97562 128.1
[M]- 162.97672 128.1
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