CID 165943348

3-(2-methanesulfonylethyl)cyclobutan-1-one

Structural Information

Molecular Formula
C7H12O3S
SMILES
CS(=O)(=O)CCC1CC(=O)C1
InChI
InChI=1S/C7H12O3S/c1-11(9,10)3-2-6-4-7(8)5-6/h6H,2-5H2,1H3
InChIKey
ZWKUJLCEOMOYAL-UHFFFAOYSA-N
Compound name
3-(2-methylsulfonylethyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.05072 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05800 129.9
[M+Na]+ 199.03994 135.9
[M-H]- 175.04344 133.4
[M+NH4]+ 194.08454 143.9
[M+K]+ 215.01388 137.5
[M+H-H2O]+ 159.04798 119.5
[M+HCOO]- 221.04892 145.8
[M+CH3COO]- 235.06457 180.4
[M+Na-2H]- 197.02539 132.8
[M]+ 176.05017 141.1
[M]- 176.05127 141.1
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

No patent data available for this compound.