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

88
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

literature stripe

Patent stripe

patents stripe