CID 138038018

3-methanesulfonylazocane hydrochloride

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CS(=O)(=O)C1CCCCCNC1

InChI

InChI=1S/C8H17NO2S/c1-12(10,11)8-5-3-2-4-6-9-7-8/h8-9H,2-7H2,1H3

InChIKey

FZXFDFBMDVNALP-UHFFFAOYSA-N

Compound name

3-methylsulfonylazocane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 191.098 Da
Monoisotopic Mass: 0.4
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]+	192.10528	143.6
[M+Na]+	214.08722	147.9
[M-H]-	190.09072	144.1
[M+NH4]+	209.13182	151.8
[M+K]+	230.06116	147.9
[M+H-H2O]+	174.09526	140.3
[M+HCOO]-	236.09620	149.1
[M+CH3COO]-	250.11185	219.0
[M+Na-2H]-	212.07267	143.5
[M]+	191.09745	141.9
[M]-	191.09855	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe