CID 70745

1-acetylcyclohexanol

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(=O)C1(CCCCC1)O

InChI

InChI=1S/C8H14O2/c1-7(9)8(10)5-3-2-4-6-8/h10H,2-6H2,1H3

InChIKey

JKAKPUWJSRMKFH-UHFFFAOYSA-N

Compound name

1-(1-hydroxycyclohexyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 74
Patents: 142.09938 Da
Monoisotopic Mass: 0.9
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]+	143.10666	131.0
[M+Na]+	165.08860	136.3
[M-H]-	141.09210	132.8
[M+NH4]+	160.13320	153.5
[M+K]+	181.06254	135.5
[M+H-H2O]+	125.09664	126.8
[M+HCOO]-	187.09758	149.7
[M+CH3COO]-	201.11323	170.3
[M+Na-2H]-	163.07405	136.2
[M]+	142.09883	126.2
[M]-	142.09993	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe