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

31
Patents

320.12732 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13460 175.3
[M+Na]+ 343.11654 182.2
[M-H]- 319.12004 180.9
[M+NH4]+ 338.16114 184.3
[M+K]+ 359.09048 176.8
[M+H-H2O]+ 303.12458 163.4
[M+HCOO]- 365.12552 196.0
[M+CH3COO]- 379.14117 185.1
[M+Na-2H]- 341.10199 182.0
[M]+ 320.12677 175.9
[M]- 320.12787 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