CID 10402880

641569-94-0

Structural Information

Molecular Formula
C17H14N4O2
SMILES
CC1=C(C=C(C=C1)C(=O)O)NC2=NC=CC(=N2)C3=CN=CC=C3
InChI
InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKey
LDLZPHLSVKGFSC-UHFFFAOYSA-N
Compound name
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

306.11166 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11894 171.6
[M+Na]+ 329.10088 187.2
[M+NH4]+ 324.14548 177.9
[M+K]+ 345.07482 180.1
[M-H]- 305.10438 176.4
[M+Na-2H]- 327.08633 182.3
[M]+ 306.11111 175.1
[M]- 306.11221 175.1
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

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