CID 988532

4-((1-(4-carboxyanilino)-2-oxo-2-(2-thienyl)ethyl)amino)benzoic acid

Structural Information

Molecular Formula
C20H16N2O5S
SMILES
C1=CSC(=C1)C(=O)C(NC2=CC=C(C=C2)C(=O)O)NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H16N2O5S/c23-17(16-2-1-11-28-16)18(21-14-7-3-12(4-8-14)19(24)25)22-15-9-5-13(6-10-15)20(26)27/h1-11,18,21-22H,(H,24,25)(H,26,27)
InChIKey
LOLFXYXYSWVGII-UHFFFAOYSA-N
Compound name
4-[[1-(4-carboxyanilino)-2-oxo-2-thiophen-2-ylethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.078 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08528 190.2
[M+Na]+ 419.06722 193.2
[M-H]- 395.07072 197.2
[M+NH4]+ 414.11182 200.2
[M+K]+ 435.04116 189.1
[M+H-H2O]+ 379.07526 182.1
[M+HCOO]- 441.07620 206.0
[M+CH3COO]- 455.09185 219.1
[M+Na-2H]- 417.05267 188.2
[M]+ 396.07745 190.3
[M]- 396.07855 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.