CID 64716295

3-methanesulfonylcyclohexan-1-one

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CS(=O)(=O)C1CCCC(=O)C1

InChI

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

InChIKey

YACQHBDYAZSZMW-UHFFFAOYSA-N

Compound name

3-methylsulfonylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.05072 Da
Monoisotopic Mass: -0.2
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]+	177.057996	133.9
[M+Na]+	199.039938	141.1
[M-H]-	175.043444	137.5
[M+NH4]+	194.084543	154.6
[M+K]+	215.013878	139.5
[M+H-H2O]+	159.047980	129.3
[M+HCOO]-	221.048921	149.2
[M+CH3COO]-	235.064571	175.2
[M+Na-2H]-	197.025386	137.2
[M]+	176.05017142	133.3
[M]-	176.05126858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.