CID 373740

3,7-dithia-1,9-nonanedithiol

Structural Information

Molecular Formula
C7H16S4
SMILES
C(CSCCS)CSCCS
InChI
InChI=1S/C7H16S4/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2
InChIKey
XYHKMRNYSMEEDT-UHFFFAOYSA-N
Compound name
2-[3-(2-sulfanylethylsulfanyl)propylsulfanyl]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1455
Patents

228.01349 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02077 143.9
[M+Na]+ 251.00271 149.8
[M-H]- 227.00621 141.8
[M+NH4]+ 246.04731 161.1
[M+K]+ 266.97665 141.9
[M+H-H2O]+ 211.01075 137.6
[M+HCOO]- 273.01169 143.1
[M+CH3COO]- 287.02734 191.7
[M+Na-2H]- 248.98816 141.8
[M]+ 228.01294 144.5
[M]- 228.01404 144.5
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