CID 854501

1,5-dithiacyclooctan-3-ol

Structural Information

Molecular Formula
C6H12OS2
SMILES
C1CSCC(CSC1)O
InChI
InChI=1S/C6H12OS2/c7-6-4-8-2-1-3-9-5-6/h6-7H,1-5H2
InChIKey
WUMSAPPXLGVSSD-UHFFFAOYSA-N
Compound name
1,5-dithiocan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

164.03296 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04024 136.9
[M+Na]+ 187.02218 141.2
[M-H]- 163.02568 138.0
[M+NH4]+ 182.06678 146.2
[M+K]+ 202.99612 141.0
[M+H-H2O]+ 147.03022 134.0
[M+HCOO]- 209.03116 141.2
[M+CH3COO]- 223.04681 142.0
[M+Na-2H]- 185.00763 136.2
[M]+ 164.03241 135.4
[M]- 164.03351 135.4
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.