CID 109061

61203-99-4

Structural Information

Molecular Formula

C₁₆H₂₁N

SMILES

CCCC1CCC(CC1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3

InChIKey

XXUSEPRYHRDKFV-UHFFFAOYSA-N

Compound name

4-(4-propylcyclohexyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2060
Patents: 227.1674 Da
Monoisotopic Mass: 5.5
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]+	228.17468	157.5
[M+Na]+	250.15662	170.0
[M+NH4]+	245.20122	163.5
[M+K]+	266.13056	158.2
[M-H]-	226.16012	155.0
[M+Na-2H]-	248.14207	162.3
[M]+	227.16685	157.8
[M]-	227.16795	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe