CID 102734

2012-81-9

Structural Information

Molecular Formula

C₁₁H₁₂ClN

SMILES

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

InChI

InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3

InChIKey

RBGSZIRWNWQDOK-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-methylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 193.06583 Da
Monoisotopic Mass: 3.3
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]+	194.07311	139.8
[M+Na]+	216.05505	152.9
[M+NH4]+	211.09965	145.8
[M+K]+	232.02899	142.9
[M-H]-	192.05855	135.3
[M+Na-2H]-	214.04050	144.6
[M]+	193.06528	140.0
[M]-	193.06638	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe