CID 1354855

4-((3-allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C=CCN1C(=O)CSC1=NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H12N2O3S/c1-2-7-15-11(16)8-19-13(15)14-10-5-3-9(4-6-10)12(17)18/h2-6H,1,7-8H2,(H,17,18)
InChIKey
CFQNVNIGKFVADR-UHFFFAOYSA-N
Compound name
4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

276.05685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.064126 161.6
[M+Na]+ 299.046068 169.3
[M-H]- 275.049574 167.3
[M+NH4]+ 294.090673 178.4
[M+K]+ 315.020008 164.9
[M+H-H2O]+ 259.054110 154.6
[M+HCOO]- 321.055051 179.2
[M+CH3COO]- 335.070701 197.4
[M+Na-2H]- 297.031516 160.3
[M]+ 276.05630142 162.5
[M]- 276.05739858 162.5
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.