CID 12268302

2-methanesulfonylcyclohexan-1-one

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CS(=O)(=O)C1CCCCC1=O

InChI

InChI=1S/C7H12O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h7H,2-5H2,1H3

InChIKey

KILKRQFHFYYRNM-UHFFFAOYSA-N

Compound name

2-methylsulfonylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 176.05072 Da
Monoisotopic Mass: 0.3
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]+	177.05800	133.9
[M+Na]+	199.03994	141.1
[M-H]-	175.04344	137.5
[M+NH4]+	194.08454	154.6
[M+K]+	215.01388	139.5
[M+H-H2O]+	159.04798	129.3
[M+HCOO]-	221.04892	149.2
[M+CH3COO]-	235.06457	175.2
[M+Na-2H]-	197.02539	137.2
[M]+	176.05017	133.3
[M]-	176.05127	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe