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]+ 397.085276 190.2
[M+Na]+ 419.067218 193.2
[M-H]- 395.070724 197.2
[M+NH4]+ 414.111823 200.2
[M+K]+ 435.041158 189.1
[M+H-H2O]+ 379.075260 182.1
[M+HCOO]- 441.076201 206.0
[M+CH3COO]- 455.091851 219.1
[M+Na-2H]- 417.052666 188.2
[M]+ 396.07745142 190.3
[M]- 396.07854858 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.