CID 97460

P-toluenesulfonic acid, thio-, s-octyl ester

Structural Information

Molecular Formula
C15H24O2S2
SMILES
CCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C15H24O2S2/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKey
UMHCNSKVYCPQDB-UHFFFAOYSA-N
Compound name
1-methyl-4-octylsulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12177 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12905 168.7
[M+Na]+ 323.11099 175.2
[M-H]- 299.11449 171.4
[M+NH4]+ 318.15559 184.8
[M+K]+ 339.08493 169.4
[M+H-H2O]+ 283.11903 162.0
[M+HCOO]- 345.11997 179.6
[M+CH3COO]- 359.13562 201.5
[M+Na-2H]- 321.09644 168.5
[M]+ 300.12122 174.8
[M]- 300.12232 174.8
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.