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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 171.2
[M+Na]+ 329.10088 185.3
[M+NH4]+ 324.14548 177.8
[M+K]+ 345.07482 178.2
[M-H]- 305.10438 177.0
[M+Na-2H]- 327.08633 182.2
[M]+ 306.11111 174.7
[M]- 306.11221 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.