CID 91282

4-cyano-4-phenylcyclohexanone

Structural Information

Molecular Formula

C₁₃H₁₃NO

SMILES

C1CC(CCC1=O)(C#N)C2=CC=CC=C2

InChI

InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2

InChIKey

GKXOABVSZWCJJK-UHFFFAOYSA-N

Compound name

4-oxo-1-phenylcyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 408
Patents: 199.09972 Da
Monoisotopic Mass: 1.6
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]+	200.10700	147.2
[M+Na]+	222.08894	159.8
[M+NH4]+	217.13354	154.3
[M+K]+	238.06288	147.4
[M-H]-	198.09244	144.2
[M+Na-2H]-	220.07439	153.9
[M]+	199.09917	147.5
[M]-	199.10027	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe