CID 109063

61204-01-1

Structural Information

Molecular Formula

C₁₈H₂₅N

SMILES

CCCCCC1CCC(CC1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3

InChIKey

FURZYCFZFBYJBT-UHFFFAOYSA-N

Compound name

4-(4-pentylcyclohexyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2219
Patents: 255.1987 Da
Monoisotopic Mass: 6.6
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]+	256.20598	162.2
[M+Na]+	278.18792	169.1
[M-H]-	254.19142	166.7
[M+NH4]+	273.23252	177.5
[M+K]+	294.16186	162.5
[M+H-H2O]+	238.19596	148.6
[M+HCOO]-	300.19690	178.0
[M+CH3COO]-	314.21255	209.0
[M+Na-2H]-	276.17337	163.8
[M]+	255.19815	154.5
[M]-	255.19925	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe