CID 137544

3,5-dimethylcyclohexanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC1CC(CC(=O)C1)C

InChI

InChI=1S/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3

InChIKey

MSANHHHQJYQEOK-UHFFFAOYSA-N

Compound name

3,5-dimethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 549
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	126.4
[M+Na]+	149.09368	138.2
[M+NH4]+	144.13828	135.9
[M+K]+	165.06762	131.8
[M-H]-	125.09718	128.8
[M+Na-2H]-	147.07913	131.8
[M]+	126.10391	128.6
[M]-	126.10501	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe