CID 18015

1-hexadecanethiol

Structural Information

Molecular Formula
C16H34S
SMILES
CCCCCCCCCCCCCCCCS
InChI
InChI=1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
InChIKey
ORTRWBYBJVGVQC-UHFFFAOYSA-N
Compound name
hexadecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

89
References

15129
Patents

258.23813 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.24541 168.0
[M+Na]+ 281.22735 171.1
[M-H]- 257.23085 166.6
[M+NH4]+ 276.27195 185.8
[M+K]+ 297.20129 167.4
[M+H-H2O]+ 241.23539 161.5
[M+HCOO]- 303.23633 183.1
[M+CH3COO]- 317.25198 201.4
[M+Na-2H]- 279.21280 166.4
[M]+ 258.23758 175.1
[M]- 258.23868 175.1
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.