CID 11419

2-methylcyclohexanone

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1CCCCC1=O

InChI

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

InChIKey

LFSAPCRASZRSKS-UHFFFAOYSA-N

Compound name

2-methylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 31
References: 20912
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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]+	113.09609	121.5
[M+Na]+	135.07803	127.8
[M-H]-	111.08153	124.8
[M+NH4]+	130.12263	144.3
[M+K]+	151.05197	127.2
[M+H-H2O]+	95.086070	116.7
[M+HCOO]-	157.08701	142.8
[M+CH3COO]-	171.10266	168.6
[M+Na-2H]-	133.06348	127.2
[M]+	112.08826	117.5
[M]-	112.08936	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe