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

15262
Patents

258.23813 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.245406 168.0
[M+Na]+ 281.227348 171.1
[M-H]- 257.230854 166.6
[M+NH4]+ 276.271953 185.8
[M+K]+ 297.201288 167.4
[M+H-H2O]+ 241.235390 161.5
[M+HCOO]- 303.236331 183.1
[M+CH3COO]- 317.251981 201.4
[M+Na-2H]- 279.212796 166.4
[M]+ 258.23758142 175.1
[M]- 258.23867858 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

literature stripe

Patent stripe

patents stripe