CID 13207

Cyclohexyl methyl ketone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(=O)C1CCCCC1

InChI

InChI=1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3

InChIKey

RIFKADJTWUGDOV-UHFFFAOYSA-N

Compound name

1-cyclohexylethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 4981
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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	127.2
[M+Na]+	149.09368	131.9
[M-H]-	125.09718	130.0
[M+NH4]+	144.13828	149.0
[M+K]+	165.06762	131.4
[M+H-H2O]+	109.10172	122.0
[M+HCOO]-	171.10266	147.1
[M+CH3COO]-	185.11831	171.4
[M+Na-2H]-	147.07913	131.7
[M]+	126.10391	122.5
[M]-	126.10501	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe