CID 14687220

3-(2-pyridinyl)propanenitrile

Structural Information

Molecular Formula

C₈H₈N₂

SMILES

C1=CC=NC(=C1)CCC#N

InChI

InChI=1S/C8H8N2/c9-6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5H2

InChIKey

KWGZNYCFTYOQHV-UHFFFAOYSA-N

Compound name

3-pyridin-2-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 132.06874 Da
Monoisotopic Mass: 0.6
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	125.2
[M+Na]+	155.05796	134.9
[M-H]-	131.06146	126.8
[M+NH4]+	150.10256	143.6
[M+K]+	171.03190	132.2
[M+H-H2O]+	115.06600	112.2
[M+HCOO]-	177.06694	145.1
[M+CH3COO]-	191.08259	185.5
[M+Na-2H]-	153.04341	133.6
[M]+	132.06819	120.1
[M]-	132.06929	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe