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
5
Annotation Hits

0
References

74
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 126.9
[M+Na]+ 155.05010 133.9
[M-H]- 131.05360 127.6
[M+NH4]+ 150.09470 149.5
[M+K]+ 171.02404 133.5
[M+H-H2O]+ 115.05814 122.4
[M+HCOO]- 177.05908 143.6
[M+CH3COO]- 191.07473 173.9
[M+Na-2H]- 153.03555 128.1
[M]+ 132.06033 129.8
[M]- 132.06143 129.8
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