CID 24208

S-methyl octanethiosulfonate

Structural Information

Molecular Formula

C₉H₂₀O₂S₂

SMILES

CCCCCCCCS(=O)(=O)SC

InChI

InChI=1S/C9H20O2S2/c1-3-4-5-6-7-8-9-13(10,11)12-2/h3-9H2,1-2H3

InChIKey

FFFFGWGAXPYMFC-UHFFFAOYSA-N

Compound name

1-methylsulfanylsulfonyloctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.09047 Da
Monoisotopic Mass: 3.5
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]+	225.09775	153.4
[M+Na]+	247.07969	161.5
[M+NH4]+	242.12429	160.7
[M+K]+	263.05363	152.1
[M-H]-	223.08319	152.1
[M+Na-2H]-	245.06514	154.1
[M]+	224.08992	155.0
[M]-	224.09102	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.