CID 20785943

849235-67-2

Structural Information

Molecular Formula
C18H16N4O2
SMILES
COC(=O)C1=CC=C(C=C1)CNC2=NC=CC(=N2)C3=CN=CC=C3
InChI
InChI=1S/C18H16N4O2/c1-24-17(23)14-6-4-13(5-7-14)11-21-18-20-10-8-16(22-18)15-3-2-9-19-12-15/h2-10,12H,11H2,1H3,(H,20,21,22)
InChIKey
DLQTWNZHCZSRAQ-UHFFFAOYSA-N
Compound name
methyl 4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

320.12732 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.134596 175.3
[M+Na]+ 343.116538 182.2
[M-H]- 319.120044 180.9
[M+NH4]+ 338.161143 184.3
[M+K]+ 359.090478 176.8
[M+H-H2O]+ 303.124580 163.4
[M+HCOO]- 365.125521 196.0
[M+CH3COO]- 379.141171 185.1
[M+Na-2H]- 341.101986 182.0
[M]+ 320.12677142 175.9
[M]- 320.12786858 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe