CID 3019034

2-(5-hexenylthio)ethanol

Structural Information

Molecular Formula
C8H16OS
SMILES
C=CCCCCSCCO
InChI
InChI=1S/C8H16OS/c1-2-3-4-5-7-10-8-6-9/h2,9H,1,3-8H2
InChIKey
QLRYIIWLWDKURG-UHFFFAOYSA-N
Compound name
2-hex-5-enylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

160.0922 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.099476 135.8
[M+Na]+ 183.081418 142.0
[M-H]- 159.084924 134.4
[M+NH4]+ 178.126023 156.6
[M+K]+ 199.055358 139.2
[M+H-H2O]+ 143.089460 130.9
[M+HCOO]- 205.090401 152.4
[M+CH3COO]- 219.106051 175.6
[M+Na-2H]- 181.066866 137.7
[M]+ 160.09165142 138.7
[M]- 160.09274858 138.7
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