CID 11567

3-methylcyclohexanone

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1CCCC(=O)C1

InChI

InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey

UJBOOUHRTQVGRU-UHFFFAOYSA-N

Compound name

3-methylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 19
References: 6107
Patents: 112.08881 Da
Monoisotopic Mass: 1.4
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]+	113.096086	121.5
[M+Na]+	135.078028	127.8
[M-H]-	111.081534	124.8
[M+NH4]+	130.122633	144.3
[M+K]+	151.051968	127.2
[M+H-H2O]+	95.086070	116.7
[M+HCOO]-	157.087011	142.8
[M+CH3COO]-	171.102661	168.6
[M+Na-2H]-	133.063476	127.2
[M]+	112.08826142	117.5
[M]-	112.08935858	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe