CID 97459

S-hexyl p-toluenethiosulfonate

Structural Information

Molecular Formula
C13H20O2S2
SMILES
CCCCCCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H20O2S2/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3
InChIKey
YCOCBHPNOONOQR-UHFFFAOYSA-N
Compound name
1-hexylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.09048 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09776 160.3
[M+Na]+ 295.07970 167.6
[M-H]- 271.08320 163.3
[M+NH4]+ 290.12430 177.5
[M+K]+ 311.05364 162.3
[M+H-H2O]+ 255.08774 154.0
[M+HCOO]- 317.08868 171.8
[M+CH3COO]- 331.10433 195.7
[M+Na-2H]- 293.06515 161.0
[M]+ 272.08993 165.7
[M]- 272.09103 165.7
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.