CID 11041961

2124-74-5

Structural Information

Molecular Formula

C₁₂H₁₄ClN

SMILES

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

InChI

InChI=1S/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3

InChIKey

KENWYAZHACTWDC-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)hexanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 17
Patents: 207.08148 Da
Monoisotopic Mass: 4.2
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]+	208.08876	146.1
[M+Na]+	230.07070	156.2
[M-H]-	206.07420	149.1
[M+NH4]+	225.11530	164.2
[M+K]+	246.04464	150.7
[M+H-H2O]+	190.07874	134.7
[M+HCOO]-	252.07968	161.2
[M+CH3COO]-	266.09533	199.0
[M+Na-2H]-	228.05615	150.2
[M]+	207.08093	143.6
[M]-	207.08203	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe