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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09775 149.7
[M+Na]+ 247.07969 156.1
[M-H]- 223.08319 149.4
[M+NH4]+ 242.12429 168.6
[M+K]+ 263.05363 152.3
[M+H-H2O]+ 207.08773 144.2
[M+HCOO]- 269.08867 160.5
[M+CH3COO]- 283.10432 187.5
[M+Na-2H]- 245.06514 149.9
[M]+ 224.08992 155.6
[M]- 224.09102 155.6
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.