CID 136901

2-methyldimedone

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1C(=O)CC(CC1=O)(C)C

InChI

InChI=1S/C9H14O2/c1-6-7(10)4-9(2,3)5-8(6)11/h6H,4-5H2,1-3H3

InChIKey

WJTGLPHMQKJRIX-UHFFFAOYSA-N

Compound name

2,5,5-trimethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 154.09938 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]+	155.106656	128.7
[M+Na]+	177.088598	137.3
[M-H]-	153.092104	132.9
[M+NH4]+	172.133203	152.4
[M+K]+	193.062538	136.4
[M+H-H2O]+	137.096640	125.0
[M+HCOO]-	199.097581	149.8
[M+CH3COO]-	213.113231	177.7
[M+Na-2H]-	175.074046	133.5
[M]+	154.09883142	127.3
[M]-	154.09992858	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe