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

18
Patents

176.12349 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.130766 141.4
[M+Na]+ 199.112708 146.9
[M-H]- 175.116214 139.8
[M+NH4]+ 194.157313 161.6
[M+K]+ 215.086648 144.4
[M+H-H2O]+ 159.120750 136.2
[M+HCOO]- 221.121691 157.4
[M+CH3COO]- 235.137341 179.5
[M+Na-2H]- 197.098156 142.8
[M]+ 176.12294142 145.4
[M]- 176.12403858 145.4
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

patents stripe