CID 6428938

4-(methylthio)-2-pentanone

Structural Information

Molecular Formula
C6H12OS
SMILES
CC(CC(=O)C)SC
InChI
InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3
InChIKey
PNJBGQMNUMZADU-UHFFFAOYSA-N
Compound name
4-methylsulfanylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

69
Patents

132.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 128.9
[M+Na]+ 155.05010 138.6
[M+NH4]+ 150.09470 137.5
[M+K]+ 171.02404 131.7
[M-H]- 131.05360 128.6
[M+Na-2H]- 153.03555 131.7
[M]+ 132.06033 130.5
[M]- 132.06143 130.5
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