CID 105534

67674-39-9

Structural Information

Molecular Formula

C₁₂H₁₉N

SMILES

CC(C)(C)C1CCC(=CC1)CC#N

InChI

InChI=1S/C12H19N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4,11H,5-8H2,1-3H3

InChIKey

VULUGUUMOZAEKH-UHFFFAOYSA-N

Compound name

2-(4-tert-butylcyclohexen-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.15175 Da
Monoisotopic Mass: 3.1
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]+	178.15903	143.5
[M+Na]+	200.14097	154.4
[M+NH4]+	195.18557	149.0
[M+K]+	216.11491	144.8
[M-H]-	176.14447	138.3
[M+Na-2H]-	198.12642	146.7
[M]+	177.15120	142.8
[M]-	177.15230	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.