CID 69327

1,4-phenylenediacetonitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

C1=CC(=CC=C1CC#N)CC#N

InChI

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

InChIKey

FUQCKESKNZBNOG-UHFFFAOYSA-N

Compound name

2-[4-(cyanomethyl)phenyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 345
Patents: 156.06874 Da
Monoisotopic Mass: 1.2
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	146.9
[M+Na]+	179.05796	157.1
[M-H]-	155.06146	150.5
[M+NH4]+	174.10256	160.8
[M+K]+	195.03190	153.1
[M+H-H2O]+	139.06600	132.1
[M+HCOO]-	201.06694	160.1
[M+CH3COO]-	215.08259	212.1
[M+Na-2H]-	177.04341	150.4
[M]+	156.06819	139.2
[M]-	156.06929	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe