CID 91663035

1803589-61-8

Structural Information

Molecular Formula

C₇H₁₅NO₂S

SMILES

CS(=O)(=O)C1CCCNCC1

InChI

InChI=1S/C7H15NO2S/c1-11(9,10)7-3-2-5-8-6-4-7/h7-8H,2-6H2,1H3

InChIKey

SGXTTYVSXPGNRM-UHFFFAOYSA-N

Compound name

4-methylsulfonylazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.08235 Da
Monoisotopic Mass: 0.1
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]+	178.08963	134.8
[M+Na]+	200.07157	137.9
[M-H]-	176.07507	136.0
[M+NH4]+	195.11617	151.5
[M+K]+	216.04551	140.4
[M+H-H2O]+	160.07961	129.1
[M+HCOO]-	222.08055	146.3
[M+CH3COO]-	236.09620	175.3
[M+Na-2H]-	198.05702	137.3
[M]+	177.08180	128.2
[M]-	177.08290	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.