CID 38713

O-chlorobenzylmalononitrile

Structural Information

Molecular Formula

C₁₀H₇ClN₂

SMILES

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

InChI

InChI=1S/C10H7ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-4,8H,5H2

InChIKey

YETVIAIVJSRDFR-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methyl]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 190.02977 Da
Monoisotopic Mass: 2.5
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]+	191.037046	152.3
[M+Na]+	213.018988	163.1
[M-H]-	189.022494	155.8
[M+NH4]+	208.063593	165.9
[M+K]+	228.992928	157.8
[M+H-H2O]+	173.027030	138.2
[M+HCOO]-	235.027971	162.0
[M+CH3COO]-	249.043621	215.0
[M+Na-2H]-	211.004436	154.6
[M]+	190.02922142	145.5
[M]-	190.03031858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe