CID 136617

Hexamethylcyclohexane-1,3,5-trione

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC1(C(=O)C(C(=O)C(C1=O)(C)C)(C)C)C

InChI

InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3

InChIKey

DXLKLICKNIROHG-UHFFFAOYSA-N

Compound name

2,2,4,4,6,6-hexamethylcyclohexane-1,3,5-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 22
Patents: 210.1256 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]+	211.13288	132.7
[M+Na]+	233.11482	144.1
[M-H]-	209.11832	137.9
[M+NH4]+	228.15942	158.8
[M+K]+	249.08876	143.2
[M+H-H2O]+	193.12286	131.5
[M+HCOO]-	255.12380	153.3
[M+CH3COO]-	269.13945	190.2
[M+Na-2H]-	231.10027	138.5
[M]+	210.12505	135.2
[M]-	210.12615	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe