CID 10987369

4-(benzyloxy)cyclohexanone

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

C1CC(=O)CCC1OCC2=CC=CC=C2

InChI

InChI=1S/C13H16O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2

InChIKey

FFGVIYUANJAFJS-UHFFFAOYSA-N

Compound name

4-phenylmethoxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 449
Patents: 204.11504 Da
Monoisotopic Mass: 1.8
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]+	205.12232	144.9
[M+Na]+	227.10426	150.0
[M-H]-	203.10776	150.7
[M+NH4]+	222.14886	163.4
[M+K]+	243.07820	147.5
[M+H-H2O]+	187.11230	137.8
[M+HCOO]-	249.11324	166.0
[M+CH3COO]-	263.12889	184.4
[M+Na-2H]-	225.08971	149.8
[M]+	204.11449	141.8
[M]-	204.11559	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe