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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.