CID 15846

Benzylmalononitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

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

InChI

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

InChIKey

ODFHXXQVNHHDDG-UHFFFAOYSA-N

Compound name

2-benzylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 180
Patents: 156.06874 Da
Monoisotopic Mass: 1.9
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	163.8
[M+Na]+	179.05796	172.7
[M+NH4]+	174.10256	165.0
[M+K]+	195.03190	161.7
[M-H]-	155.06146	154.3
[M+Na-2H]-	177.04341	163.9
[M]+	156.06819	161.1
[M]-	156.06929	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe