CID 4112085

13121-99-8

Structural Information

Molecular Formula

C₇H₆N₂

SMILES

C1=CN=CC=C1CC#N

InChI

InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2

InChIKey

BMVSAKPRNWZCPG-UHFFFAOYSA-N

Compound name

2-pyridin-4-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 734
Patents: 118.0531 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]+	119.06038	121.2
[M+Na]+	141.04232	131.3
[M-H]-	117.04582	123.0
[M+NH4]+	136.08692	140.1
[M+K]+	157.01626	128.9
[M+H-H2O]+	101.05036	108.4
[M+HCOO]-	163.05130	141.4
[M+CH3COO]-	177.06695	182.7
[M+Na-2H]-	139.02777	130.0
[M]+	118.05255	115.8
[M]-	118.05365	115.8

Literature stripe

literature stripe

Patent stripe

patents stripe