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]+ 277.06413 161.6
[M+Na]+ 299.04607 169.3
[M-H]- 275.04957 167.3
[M+NH4]+ 294.09067 178.4
[M+K]+ 315.02001 164.9
[M+H-H2O]+ 259.05411 154.6
[M+HCOO]- 321.05505 179.2
[M+CH3COO]- 335.07070 197.4
[M+Na-2H]- 297.03152 160.3
[M]+ 276.05630 162.5
[M]- 276.05740 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.