CID 97458

7559-47-9

Structural Information

Molecular Formula
C17H36O2S2
SMILES
CCCCCCCCCCCCCCCCSS(=O)(=O)C
InChI
InChI=1S/C17H36O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
InChIKey
GIJWOCGDZZKJAD-UHFFFAOYSA-N
Compound name
1-methylsulfonylsulfanylhexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

336.21567 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.22295 182.9
[M+Na]+ 359.20489 185.9
[M-H]- 335.20839 180.9
[M+NH4]+ 354.24949 197.3
[M+K]+ 375.17883 180.1
[M+H-H2O]+ 319.21293 175.8
[M+HCOO]- 381.21387 191.2
[M+CH3COO]- 395.22952 210.9
[M+Na-2H]- 357.19034 179.6
[M]+ 336.21512 191.6
[M]- 336.21622 191.6
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

patents stripe