CID 14939787

163359-11-3

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

CC(C#N)C1=CN=CC=C1

InChI

InChI=1S/C8H8N2/c1-7(5-9)8-3-2-4-10-6-8/h2-4,6-7H,1H3

InChIKey

ZQCJRXRGAZPPQV-UHFFFAOYSA-N

Compound name

2-pyridin-3-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 132.06874 Da
Monoisotopic Mass: 1.1
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]+	133.07602	126.6
[M+Na]+	155.05796	136.0
[M-H]-	131.06146	128.3
[M+NH4]+	150.10256	144.9
[M+K]+	171.03190	133.7
[M+H-H2O]+	115.06600	113.6
[M+HCOO]-	177.06694	145.6
[M+CH3COO]-	191.08259	186.2
[M+Na-2H]-	153.04341	133.7
[M]+	132.06819	120.9
[M]-	132.06929	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe