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

29
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 141.4
[M+Na]+ 199.11271 146.9
[M-H]- 175.11621 139.8
[M+NH4]+ 194.15731 161.6
[M+K]+ 215.08665 144.4
[M+H-H2O]+ 159.12075 136.2
[M+HCOO]- 221.12169 157.4
[M+CH3COO]- 235.13734 179.5
[M+Na-2H]- 197.09816 142.8
[M]+ 176.12294 145.4
[M]- 176.12404 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