CID 17905

1-octadecanethiol

Structural Information

Molecular Formula
C18H38S
SMILES
CCCCCCCCCCCCCCCCCCS
InChI
InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
InChIKey
QJAOYSPHSNGHNC-UHFFFAOYSA-N
Compound name
octadecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

156
References

17773
Patents

286.2694 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.27668 176.6
[M+Na]+ 309.25862 178.9
[M-H]- 285.26212 174.8
[M+NH4]+ 304.30322 193.3
[M+K]+ 325.23256 174.6
[M+H-H2O]+ 269.26666 169.7
[M+HCOO]- 331.26760 191.1
[M+CH3COO]- 345.28325 207.3
[M+Na-2H]- 307.24407 174.0
[M]+ 286.26885 184.5
[M]- 286.26995 184.5
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