CID 136929

2,2-dimethylcyclohexanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC1(CCCCC1=O)C

InChI

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

InChIKey

KNSPBSQWRKKAPI-UHFFFAOYSA-N

Compound name

2,2-dimethylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3036
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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	125.3
[M+Na]+	149.09368	132.2
[M-H]-	125.09718	128.9
[M+NH4]+	144.13828	149.6
[M+K]+	165.06762	131.5
[M+H-H2O]+	109.10172	121.2
[M+HCOO]-	171.10266	146.3
[M+CH3COO]-	185.11831	171.2
[M+Na-2H]-	147.07913	131.6
[M]+	126.10391	122.0
[M]-	126.10501	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe