CID 566734

4-hydroxy-3,5,5-trimethylcyclohex-2-enone

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1=CC(=O)CC(C1O)(C)C

InChI

InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3

InChIKey

RLDREDRZMOWDOA-UHFFFAOYSA-N

Compound name

4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 100
Patents: 154.09938 Da
Monoisotopic Mass: 0.5
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]+	155.10666	131.9
[M+Na]+	177.08860	144.0
[M+NH4]+	172.13320	141.8
[M+K]+	193.06254	136.5
[M-H]-	153.09210	133.4
[M+Na-2H]-	175.07405	138.3
[M]+	154.09883	134.1
[M]-	154.09993	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe