CID 78904

3,6-dithia-1,8-octanediol

Structural Information

Molecular Formula
C6H14O2S2
SMILES
C(CSCCSCCO)O
InChI
InChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChIKey
PDHFSBXFZGYBIP-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

6473
Patents

182.04352 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05080 136.0
[M+Na]+ 205.03274 141.8
[M-H]- 181.03624 132.9
[M+NH4]+ 200.07734 155.0
[M+K]+ 221.00668 137.8
[M+H-H2O]+ 165.04078 130.9
[M+HCOO]- 227.04172 145.7
[M+CH3COO]- 241.05737 174.8
[M+Na-2H]- 203.01819 136.1
[M]+ 182.04297 138.8
[M]- 182.04407 138.8
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.