CID 24300

S-octyl octanethiosulfonate

Structural Information

Molecular Formula

C₁₆H₃₄O₂S₂

SMILES

CCCCCCCCSS(=O)(=O)CCCCCCCC

InChI

InChI=1S/C16H34O2S2/c1-3-5-7-9-11-13-15-19-20(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChIKey

PGJQBDRKAOQYEB-UHFFFAOYSA-N

Compound name

1-octylsulfonylsulfanyloctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 322.2 Da
Monoisotopic Mass: 6.9
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]+	323.20728	178.8
[M+Na]+	345.18922	182.2
[M-H]-	321.19272	177.1
[M+NH4]+	340.23382	193.8
[M+K]+	361.16316	176.7
[M+H-H2O]+	305.19726	172.0
[M+HCOO]-	367.19820	187.4
[M+CH3COO]-	381.21385	208.0
[M+Na-2H]-	343.17467	176.0
[M]+	322.19945	187.2
[M]-	322.20055	187.2

Literature stripe

literature stripe

Patent stripe

patents stripe