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 201.7
[M+Na]+ 435.23620 204.6
[M-H]- 411.23970 202.6
[M+NH4]+ 430.28080 213.2
[M+K]+ 451.21014 196.9
[M+H-H2O]+ 395.24424 193.4
[M+HCOO]- 457.24518 210.0
[M+CH3COO]- 471.26083 224.8
[M+Na-2H]- 433.22165 198.0
[M]+ 412.24643 210.5
[M]- 412.24753 210.5
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.