CID 97462

S-hexadecyl p-toluenethiosulfonate

Structural Information

Molecular Formula
C23H40O2S2
SMILES
CCCCCCCCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C23H40O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27(24,25)23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3
InChIKey
ZKVMVNHORMSSSC-UHFFFAOYSA-N
Compound name
1-hexadecylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.24698 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.25426 203.5
[M+Na]+ 435.23620 212.2
[M+NH4]+ 430.28080 209.8
[M+K]+ 451.21014 199.5
[M-H]- 411.23970 204.4
[M+Na-2H]- 433.22165 205.5
[M]+ 412.24643 205.9
[M]- 412.24753 205.9
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.