CID 69375

1,3-phenylenediacetonitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

C1=CC(=CC(=C1)CC#N)CC#N

InChI

InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2

InChIKey

GRPFZJNUYXIVSL-UHFFFAOYSA-N

Compound name

2-[3-(cyanomethyl)phenyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 554
Patents: 156.06874 Da
Monoisotopic Mass: 1.3
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]+	157.07602	162.3
[M+Na]+	179.05796	171.7
[M+NH4]+	174.10256	163.7
[M+K]+	195.03190	160.4
[M-H]-	155.06146	153.0
[M+Na-2H]-	177.04341	162.6
[M]+	156.06819	159.8
[M]-	156.06929	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe