CID 141326

2-hydroxyethyl heptyl sulfide

Structural Information

Molecular Formula
C9H20OS
SMILES
CCCCCCCSCCO
InChI
InChI=1S/C9H20OS/c1-2-3-4-5-6-8-11-9-7-10/h10H,2-9H2,1H3
InChIKey
SFQDKASLZODHCY-UHFFFAOYSA-N
Compound name
2-heptylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

176.12349 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.13077 141.5
[M+Na]+ 199.11271 150.7
[M+NH4]+ 194.15731 149.7
[M+K]+ 215.08665 141.9
[M-H]- 175.11621 141.2
[M+Na-2H]- 197.09816 143.8
[M]+ 176.12294 143.0
[M]- 176.12404 143.0
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

patents stripe