CID 17748019

917392-54-2

Structural Information

Molecular Formula
C18H16N4O2
SMILES
CC1=C(C=C(C=C1)C(=O)OC)NC2=NC=CC(=N2)C3=CN=CC=C3
InChI
InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)
InChIKey
BECBKQYLJDEVDN-UHFFFAOYSA-N
Compound name
methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

84
Patents

320.12732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.134596 176.2
[M+Na]+ 343.116538 184.0
[M-H]- 319.120044 182.2
[M+NH4]+ 338.161143 185.5
[M+K]+ 359.090478 178.6
[M+H-H2O]+ 303.124580 164.5
[M+HCOO]- 365.125521 196.9
[M+CH3COO]- 379.141171 186.3
[M+Na-2H]- 341.101986 182.0
[M]+ 320.12677142 177.2
[M]- 320.12786858 177.2
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

patents stripe