CID 528762

1-(methylthio)-3-octanone

Structural Information

Molecular Formula
C9H18OS
SMILES
CCCCCC(=O)CCSC
InChI
InChI=1S/C9H18OS/c1-3-4-5-6-9(10)7-8-11-2/h3-8H2,1-2H3
InChIKey
VBKCFHVICLIRLW-UHFFFAOYSA-N
Compound name
1-methylsulfanyloctan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

46
Patents

174.10783 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11511 141.4
[M+Na]+ 197.09705 150.9
[M+NH4]+ 192.14165 149.7
[M+K]+ 213.07099 142.5
[M-H]- 173.10055 141.2
[M+Na-2H]- 195.08250 143.9
[M]+ 174.10728 143.1
[M]- 174.10838 143.1
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