CID 1349109

Chembl179045

Structural Information

Molecular Formula
C19H13ClN2O4S2
SMILES
C1=CC=C(C(=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)NC3=CC=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C19H13ClN2O4S2/c20-14-7-2-1-4-11(14)9-15-17(24)22(19(27)28-15)10-16(23)21-13-6-3-5-12(8-13)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-
InChIKey
OFZQHXJUMSLIOY-DHDCSXOGSA-N
Compound name
3-[[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.00052 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.00780 197.1
[M+Na]+ 454.98974 204.8
[M-H]- 430.99324 204.4
[M+NH4]+ 450.03434 207.8
[M+K]+ 470.96368 196.1
[M+H-H2O]+ 414.99778 191.0
[M+HCOO]- 476.99872 202.1
[M+CH3COO]- 491.01437 220.9
[M+Na-2H]- 452.97519 192.1
[M]+ 431.99997 199.8
[M]- 432.00107 199.8
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

No patent data available for this compound.