CID 66899

Cyclohexylacetone

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CC(=O)CC1CCCCC1

InChI

InChI=1S/C9H16O/c1-8(10)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3

InChIKey

UHBZEAPZATVYKV-UHFFFAOYSA-N

Compound name

1-cyclohexylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 1402
Patents: 140.12012 Da
Monoisotopic Mass: 2.6
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]+	141.127396	131.9
[M+Na]+	163.109338	136.1
[M-H]-	139.112844	134.4
[M+NH4]+	158.153943	153.1
[M+K]+	179.083278	135.4
[M+H-H2O]+	123.117380	126.5
[M+HCOO]-	185.118321	151.5
[M+CH3COO]-	199.133971	174.5
[M+Na-2H]-	161.094786	135.8
[M]+	140.11957142	127.5
[M]-	140.12066858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe