CID 89850

2-(propylthio)ethanol

Structural Information

Molecular Formula
C5H12OS
SMILES
CCCSCCO
InChI
InChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3
InChIKey
KCWWXXYQPUDKBX-UHFFFAOYSA-N
Compound name
2-propylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

120.06088 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06816 124.2
[M+Na]+ 143.05010 134.3
[M+NH4]+ 138.09470 133.1
[M+K]+ 159.02404 126.4
[M-H]- 119.05360 124.1
[M+Na-2H]- 141.03555 127.5
[M]+ 120.06033 125.9
[M]- 120.06143 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe