CID 62620041

1-methanesulfonyl-4,4-dimethylpentan-3-one

Structural Information

Molecular Formula
C8H16O3S
SMILES
CC(C)(C)C(=O)CCS(=O)(=O)C
InChI
InChI=1S/C8H16O3S/c1-8(2,3)7(9)5-6-12(4,10)11/h5-6H2,1-4H3
InChIKey
ZTOIGUUUVJIJEJ-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1-methylsulfonylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.08202 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08930 140.6
[M+Na]+ 215.07124 148.1
[M-H]- 191.07474 141.3
[M+NH4]+ 210.11584 160.8
[M+K]+ 231.04518 147.1
[M+H-H2O]+ 175.07928 136.5
[M+HCOO]- 237.08022 155.5
[M+CH3COO]- 251.09587 181.2
[M+Na-2H]- 213.05669 143.8
[M]+ 192.08147 145.2
[M]- 192.08257 145.2
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