CID 233538

4-(4-oxo-2-sulfanylidene-1,3-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

37
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 152.3
[M+Na]+ 275.97596 161.6
[M-H]- 251.97946 156.8
[M+NH4]+ 271.02056 170.0
[M+K]+ 291.94990 156.4
[M+H-H2O]+ 235.98400 146.9
[M+HCOO]- 297.98494 162.7
[M+CH3COO]- 312.00059 187.2
[M+Na-2H]- 273.96141 149.8
[M]+ 252.98619 152.9
[M]- 252.98729 152.9
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