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

2
Annotation Hits: 11
References: 1353
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]+	141.12740	131.9
[M+Na]+	163.10934	136.1
[M-H]-	139.11284	134.4
[M+NH4]+	158.15394	153.1
[M+K]+	179.08328	135.4
[M+H-H2O]+	123.11738	126.5
[M+HCOO]-	185.11832	151.5
[M+CH3COO]-	199.13397	174.5
[M+Na-2H]-	161.09479	135.8
[M]+	140.11957	127.5
[M]-	140.12067	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe