CID 233538

4-(4-oxo-2-thioxo-thiazolidin-3-yl)-benzoic acid

Structural Information

Molecular Formula
C10H7NO3S2
SMILES
C1C(=O)N(C(=S)S1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C10H7NO3S2/c12-8-5-16-10(15)11(8)7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,13,14)
InChIKey
GYORTKHHBDTZHY-UHFFFAOYSA-N
Compound name
4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

36
Patents

252.98674 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.99402 153.7
[M+Na]+ 275.97596 163.8
[M+NH4]+ 271.02056 161.1
[M+K]+ 291.94990 156.9
[M-H]- 251.97946 155.2
[M+Na-2H]- 273.96141 157.1
[M]+ 252.98619 156.2
[M]- 252.98729 156.2
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

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