CID 112204

2-oxocanone, 4,8,8-trimethyl-

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCCC(OC(=O)C1)(C)C

InChI

InChI=1S/C10H18O2/c1-8-5-4-6-10(2,3)12-9(11)7-8/h8H,4-7H2,1-3H3

InChIKey

JUYPSDYNGRGPOO-UHFFFAOYSA-N

Compound name

4,8,8-trimethyloxocan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 Da
Monoisotopic Mass: 2.5
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]+	171.13796	151.9
[M+Na]+	193.11990	156.8
[M-H]-	169.12340	154.1
[M+NH4]+	188.16450	161.6
[M+K]+	209.09384	157.9
[M+H-H2O]+	153.12794	149.0
[M+HCOO]-	215.12888	160.4
[M+CH3COO]-	229.14453	220.9
[M+Na-2H]-	191.10535	152.1
[M]+	170.13013	151.2
[M]-	170.13123	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.