CID 23403

Tiadenol

Structural Information

Molecular Formula
C14H30O2S2
SMILES
C(CCCCCSCCO)CCCCSCCO
InChI
InChI=1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2
InChIKey
WRCITXQNXAIKLR-UHFFFAOYSA-N
Compound name
2-[10-(2-hydroxyethylsulfanyl)decylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

70
References

2078
Patents

294.16873 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.176006 168.4
[M+Na]+ 317.157948 170.9
[M-H]- 293.161454 163.9
[M+NH4]+ 312.202553 183.1
[M+K]+ 333.131888 164.9
[M+H-H2O]+ 277.165990 161.9
[M+HCOO]- 339.166931 175.8
[M+CH3COO]- 353.182581 198.2
[M+Na-2H]- 315.143396 165.2
[M]+ 294.16818142 174.2
[M]- 294.16927858 174.2
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