CID 81492

4-oxo-2-thioxothiazolidine-3-propionic acid

Structural Information

Molecular Formula
C6H7NO3S2
SMILES
C1C(=O)N(C(=S)S1)CCC(=O)O
InChI
InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
InChIKey
SWAHCTPCIUXXTQ-UHFFFAOYSA-N
Compound name
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

202
Patents

204.98674 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99402 141.0
[M+Na]+ 227.97596 149.4
[M-H]- 203.97946 141.9
[M+NH4]+ 223.02056 160.4
[M+K]+ 243.94990 145.7
[M+H-H2O]+ 187.98400 136.1
[M+HCOO]- 249.98494 150.7
[M+CH3COO]- 264.00059 178.6
[M+Na-2H]- 225.96141 138.2
[M]+ 204.98619 141.9
[M]- 204.98729 141.9
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