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

196
Patents

348.111 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11828 179.1
[M+Na]+ 371.10022 183.8
[M-H]- 347.10372 186.3
[M+NH4]+ 366.14482 189.2
[M+K]+ 387.07416 179.1
[M+H-H2O]+ 331.10826 169.7
[M+HCOO]- 393.10920 200.8
[M+CH3COO]- 407.12485 213.9
[M+Na-2H]- 369.08567 182.2
[M]+ 348.11045 176.8
[M]- 348.11155 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