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 168.6
[M+Na]+ 329.10088 174.6
[M-H]- 305.10438 174.5
[M+NH4]+ 324.14548 178.5
[M+K]+ 345.07482 169.0
[M+H-H2O]+ 289.10892 157.9
[M+HCOO]- 351.10986 190.7
[M+CH3COO]- 365.12551 178.5
[M+Na-2H]- 327.08633 176.1
[M]+ 306.11111 166.1
[M]- 306.11221 166.1
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.