CID 14493

1,8-octanedithiol

Structural Information

Molecular Formula
C8H18S2
SMILES
C(CCCCS)CCCS
InChI
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKey
PGTWZHXOSWQKCY-UHFFFAOYSA-N
Compound name
octane-1,8-dithiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

35
References

4273
Patents

178.08499 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.09227 136.6
[M+Na]+ 201.07421 143.0
[M-H]- 177.07771 136.5
[M+NH4]+ 196.11881 157.6
[M+K]+ 217.04815 139.8
[M+H-H2O]+ 161.08225 131.3
[M+HCOO]- 223.08319 148.3
[M+CH3COO]- 237.09884 182.3
[M+Na-2H]- 199.05966 136.5
[M]+ 178.08444 141.3
[M]- 178.08554 141.3
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.