CID 117452

Tert-hexadecanethiol

Structural Information

Molecular Formula
C16H34S
SMILES
CC(C)(C)CCCCCCCCCCCCS
InChI
InChI=1S/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3
InChIKey
KZIYAWAYDPPPIU-UHFFFAOYSA-N
Compound name
13,13-dimethyltetradecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

68
Patents

258.23813 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.24541 169.3
[M+Na]+ 281.22735 172.9
[M-H]- 257.23085 168.3
[M+NH4]+ 276.27195 187.3
[M+K]+ 297.20129 169.5
[M+H-H2O]+ 241.23539 163.4
[M+HCOO]- 303.23633 182.9
[M+CH3COO]- 317.25198 201.1
[M+Na-2H]- 279.21280 168.3
[M]+ 258.23758 175.9
[M]- 258.23868 175.9
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.