CID 458860

2-[4-(2-carboxyanilino)anilino]benzoic acid

Structural Information

Molecular Formula
C20H16N2O4
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C20H16N2O4/c23-19(24)15-5-1-3-7-17(15)21-13-9-11-14(12-10-13)22-18-8-4-2-6-16(18)20(25)26/h1-12,21-22H,(H,23,24)(H,25,26)
InChIKey
RELVVCLOQMWDAD-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxyanilino)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

348.111 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.118276 179.1
[M+Na]+ 371.100218 183.8
[M-H]- 347.103724 186.3
[M+NH4]+ 366.144823 189.2
[M+K]+ 387.074158 179.1
[M+H-H2O]+ 331.108260 169.7
[M+HCOO]- 393.109201 200.8
[M+CH3COO]- 407.124851 213.9
[M+Na-2H]- 369.085666 182.2
[M]+ 348.11045142 176.8
[M]- 348.11154858 176.8
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

patents stripe