CID 175307

4-(4-ethylcyclohexyl)benzonitrile

Structural Information

Molecular Formula

C₁₅H₁₉N

SMILES

CCC1CCC(CC1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3

InChIKey

BBHJTCADCKZYSO-UHFFFAOYSA-N

Compound name

4-(4-ethylcyclohexyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 267
Patents: 213.15175 Da
Monoisotopic Mass: 5.0
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]+	214.15903	153.4
[M+Na]+	236.14097	166.1
[M+NH4]+	231.18557	159.6
[M+K]+	252.11491	154.6
[M-H]-	212.14447	151.0
[M+Na-2H]-	234.12642	158.5
[M]+	213.15120	153.8
[M]-	213.15230	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe