CID 55970

89450-91-9

Structural Information

Molecular Formula

C₁₇H₁₄N₄O₂

SMILES

C1=CC=C(C=C1)NC2=NC=CC(=N2)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C17H14N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h1-11H,(H,22,23)(H2,18,19,20,21)

InChIKey

POORMKCKTPLEDJ-UHFFFAOYSA-N

Compound name

2-[(2-anilinopyrimidin-4-yl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 306.11166 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.118936	168.6
[M+Na]+	329.100878	174.6
[M-H]-	305.104384	174.5
[M+NH4]+	324.145483	178.5
[M+K]+	345.074818	169.0
[M+H-H2O]+	289.108920	157.9
[M+HCOO]-	351.109861	190.7
[M+CH3COO]-	365.125511	178.5
[M+Na-2H]-	327.086326	176.1
[M]+	306.11111142	166.1
[M]-	306.11220858	166.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.