CID 76322

3,3-dimethylcyclohexanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC1(CCCC(=O)C1)C

InChI

InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3

InChIKey

ZVJQBBYAVPAFLX-UHFFFAOYSA-N

Compound name

3,3-dimethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1440
Patents: 126.10446 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]+	127.11174	127.3
[M+Na]+	149.09368	138.9
[M+NH4]+	144.13828	138.3
[M+K]+	165.06762	130.6
[M-H]-	125.09718	129.7
[M+Na-2H]-	147.07913	134.5
[M]+	126.10391	129.7
[M]-	126.10501	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe