CID 10086718

Chembl218018

Structural Information

Molecular Formula

C₂₀H₁₄N₄

SMILES

C1=CC=C(C=C1)C2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C20H14N4/c21-12-15-6-8-16(9-7-15)13-24-11-10-18-19(14-24)23-20(22-18)17-4-2-1-3-5-17/h1-11,14H,13H2

InChIKey

DFFJOEUYGJSWNV-UHFFFAOYSA-N

Compound name

4-[(2-phenylimidazo[4,5-c]pyridin-5-yl)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 310.12186 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.12914	175.9
[M+Na]+	333.11108	187.2
[M-H]-	309.11458	179.5
[M+NH4]+	328.15568	186.6
[M+K]+	349.08502	176.7
[M+H-H2O]+	293.11912	157.7
[M+HCOO]-	355.12006	191.7
[M+CH3COO]-	369.13571	184.5
[M+Na-2H]-	331.09653	179.5
[M]+	310.12131	170.4
[M]-	310.12241	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe