CID 566106

5-(isopropyl)cyclohexane-1,3-dione

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC(C)C1CC(=O)CC(=O)C1

InChI

InChI=1S/C9H14O2/c1-6(2)7-3-8(10)5-9(11)4-7/h6-7H,3-5H2,1-2H3

InChIKey

DUKZQEYDAFUJMK-UHFFFAOYSA-N

Compound name

5-propan-2-ylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 154.09938 Da
Monoisotopic Mass: 1.2
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	131.4
[M+Na]+	177.08860	137.9
[M-H]-	153.09210	134.8
[M+NH4]+	172.13320	152.7
[M+K]+	193.06254	137.1
[M+H-H2O]+	137.09664	126.5
[M+HCOO]-	199.09758	151.5
[M+CH3COO]-	213.11323	177.8
[M+Na-2H]-	175.07405	134.2
[M]+	154.09883	128.7
[M]-	154.09993	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe