CID 602036

2-phenylisonicotinonitrile

Structural Information

Molecular Formula

C₁₂H₈N₂

SMILES

C1=CC=C(C=C1)C2=NC=CC(=C2)C#N

InChI

InChI=1S/C12H8N2/c13-9-10-6-7-14-12(8-10)11-4-2-1-3-5-11/h1-8H

InChIKey

VXEVXBMHURSJRW-UHFFFAOYSA-N

Compound name

2-phenylpyridine-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 180.06874 Da
Monoisotopic Mass: 2.5
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]+	181.07602	140.2
[M+Na]+	203.05796	150.8
[M-H]-	179.06146	144.2
[M+NH4]+	198.10256	156.5
[M+K]+	219.03190	145.3
[M+H-H2O]+	163.06600	125.9
[M+HCOO]-	225.06694	160.0
[M+CH3COO]-	239.08259	152.0
[M+Na-2H]-	201.04341	147.7
[M]+	180.06819	134.1
[M]-	180.06929	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe