CID 69706

2,2,5,5-tetramethyl-1,3-cyclohexanedione

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

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

InChI

InChI=1S/C10H16O2/c1-9(2)5-7(11)10(3,4)8(12)6-9/h5-6H2,1-4H3

InChIKey

RMYOPLPHLGBSCY-UHFFFAOYSA-N

Compound name

2,2,5,5-tetramethylcyclohexane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 168.11504 Da
Monoisotopic Mass: 1.7
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]+	169.12232	130.7
[M+Na]+	191.10426	139.9
[M-H]-	167.10776	135.1
[M+NH4]+	186.14886	156.0
[M+K]+	207.07820	139.0
[M+H-H2O]+	151.11230	127.9
[M+HCOO]-	213.11324	151.5
[M+CH3COO]-	227.12889	180.5
[M+Na-2H]-	189.08971	136.4
[M]+	168.11449	130.2
[M]-	168.11559	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe