CID 217657

39137-13-8

Structural Information

Molecular Formula
C6H7NO3S2
SMILES
CC(C(=O)O)N1C(=O)CSC1=S
InChI
InChI=1S/C6H7NO3S2/c1-3(5(9)10)7-4(8)2-12-6(7)11/h3H,2H2,1H3,(H,9,10)
InChIKey
STSZELICBFRQES-UHFFFAOYSA-N
Compound name
2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

44
Patents

204.98674 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99402 141.0
[M+Na]+ 227.97596 149.0
[M-H]- 203.97946 142.0
[M+NH4]+ 223.02056 160.3
[M+K]+ 243.94990 145.9
[M+H-H2O]+ 187.98400 136.3
[M+HCOO]- 249.98494 149.6
[M+CH3COO]- 264.00059 179.4
[M+Na-2H]- 225.96141 137.3
[M]+ 204.98619 141.4
[M]- 204.98729 141.4
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