CID 11041028

8-mercapto-1-octanol

Structural Information

Molecular Formula
C8H18OS
SMILES
C(CCCCS)CCCO
InChI
InChI=1S/C8H18OS/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKey
XJTWZETUWHTBTG-UHFFFAOYSA-N
Compound name
8-sulfanyloctan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

970
Patents

162.10783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11511 137.0
[M+Na]+ 185.09705 142.9
[M-H]- 161.10055 135.6
[M+NH4]+ 180.14165 157.8
[M+K]+ 201.07099 140.7
[M+H-H2O]+ 145.10509 132.0
[M+HCOO]- 207.10603 153.4
[M+CH3COO]- 221.12168 176.5
[M+Na-2H]- 183.08250 138.9
[M]+ 162.10728 140.6
[M]- 162.10838 140.6
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