CID 172843

4,4,6-trimethyloxan-2-one

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC1CC(CC(=O)O1)(C)C

InChI

InChI=1S/C8H14O2/c1-6-4-8(2,3)5-7(9)10-6/h6H,4-5H2,1-3H3

InChIKey

ANAWSOIMWQHBPG-UHFFFAOYSA-N

Compound name

4,4,6-trimethyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 128
Patents: 142.09938 Da
Monoisotopic Mass: 1.8
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]+	143.10666	129.0
[M+Na]+	165.08860	140.9
[M+NH4]+	160.13320	139.3
[M+K]+	181.06254	133.6
[M-H]-	141.09210	132.2
[M+Na-2H]-	163.07405	135.1
[M]+	142.09883	131.7
[M]-	142.09993	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe