CID 12072029

1-(methylsulphonyl)piperidin-4-one

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CS(=O)(=O)N1CCC(=O)CC1

InChI

InChI=1S/C6H11NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H2,1H3

InChIKey

RTBFRGCFXZNCOE-UHFFFAOYSA-N

Compound name

1-methylsulfonylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21992
Patents: 177.04596 Da
Monoisotopic Mass: -1.0
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]+	178.05324	134.2
[M+Na]+	200.03518	141.9
[M-H]-	176.03868	136.4
[M+NH4]+	195.07978	153.5
[M+K]+	216.00912	140.4
[M+H-H2O]+	160.04322	128.8
[M+HCOO]-	222.04416	148.6
[M+CH3COO]-	236.05981	174.9
[M+Na-2H]-	198.02063	137.9
[M]+	177.04541	133.6
[M]-	177.04651	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe