CID 104289

52709-84-9

Structural Information

Molecular Formula

C₂₁H₂₅N

SMILES

CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3

InChIKey

CSQPODPWWMOTIY-UHFFFAOYSA-N

Compound name

4-(4-octylphenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 44
References: 889
Patents: 291.1987 Da
Monoisotopic Mass: 7.3
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]+	292.20598	173.7
[M+Na]+	314.18792	182.0
[M-H]-	290.19142	178.2
[M+NH4]+	309.23252	187.6
[M+K]+	330.16186	174.3
[M+H-H2O]+	274.19596	159.2
[M+HCOO]-	336.19690	192.1
[M+CH3COO]-	350.21255	216.1
[M+Na-2H]-	312.17337	176.0
[M]+	291.19815	170.5
[M]-	291.19925	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe