CID 98945

2-benzylcyclohexanone

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

C1CCC(=O)C(C1)CC2=CC=CC=C2

InChI

InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

InChIKey

CUYLPYBYCYQGCE-UHFFFAOYSA-N

Compound name

2-benzylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 125
Patents: 188.12012 Da
Monoisotopic Mass: 2.9
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]+	189.12740	143.1
[M+Na]+	211.10934	156.6
[M+NH4]+	206.15394	153.1
[M+K]+	227.08328	148.3
[M-H]-	187.11284	148.2
[M+Na-2H]-	209.09479	151.8
[M]+	188.11957	146.5
[M]-	188.12067	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe