CID 91383

1-acetonylcyclohexanol

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC(=O)CC1(CCCCC1)O

InChI

InChI=1S/C9H16O2/c1-8(10)7-9(11)5-3-2-4-6-9/h11H,2-7H2,1H3

InChIKey

QOQJUHDVTFSSOU-UHFFFAOYSA-N

Compound name

1-(1-hydroxycyclohexyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 24
Patents: 156.11504 Da
Monoisotopic Mass: 1.4
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]+	157.12232	135.6
[M+Na]+	179.10426	140.4
[M-H]-	155.10776	137.1
[M+NH4]+	174.14886	157.5
[M+K]+	195.07820	139.4
[M+H-H2O]+	139.11230	131.2
[M+HCOO]-	201.11324	153.9
[M+CH3COO]-	215.12889	173.3
[M+Na-2H]-	177.08971	140.2
[M]+	156.11449	131.2
[M]-	156.11559	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe