CID 78695

1-(methylsulphonyl)acetone

Structural Information

Molecular Formula
C4H8O3S
SMILES
CC(=O)CS(=O)(=O)C
InChI
InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3
InChIKey
NWEYGXQKFVGUFR-UHFFFAOYSA-N
Compound name
1-methylsulfonylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

347
Patents

136.01941 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.02669 122.9
[M+Na]+ 159.00863 131.7
[M-H]- 135.01213 124.0
[M+NH4]+ 154.05323 145.2
[M+K]+ 174.98257 131.3
[M+H-H2O]+ 119.01667 118.9
[M+HCOO]- 181.01761 140.6
[M+CH3COO]- 195.03326 169.4
[M+Na-2H]- 156.99408 127.1
[M]+ 136.01886 126.6
[M]- 136.01996 126.6
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