CID 90519

2-(hexylthio)ethanol

Structural Information

Molecular Formula
C8H18OS
SMILES
CCCCCCSCCO
InChI
InChI=1S/C8H18OS/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3
InChIKey
ZMGLDPZVDZFNLE-UHFFFAOYSA-N
Compound name
2-hexylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

162.10783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11511 137.0
[M+Na]+ 185.09705 142.9
[M-H]- 161.10055 135.6
[M+NH4]+ 180.14165 157.8
[M+K]+ 201.07099 140.7
[M+H-H2O]+ 145.10509 132.0
[M+HCOO]- 207.10603 153.4
[M+CH3COO]- 221.12168 176.5
[M+Na-2H]- 183.08250 138.9
[M]+ 162.10728 140.6
[M]- 162.10838 140.6
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