CID 62620789

1-cyclopropyl-3-methanesulfonylpropan-1-one

Structural Information

Molecular Formula
C7H12O3S
SMILES
CS(=O)(=O)CCC(=O)C1CC1
InChI
InChI=1S/C7H12O3S/c1-11(9,10)5-4-7(8)6-2-3-6/h6H,2-5H2,1H3
InChIKey
RPAFCDLKOUNVKD-UHFFFAOYSA-N
Compound name
1-cyclopropyl-3-methylsulfonylpropan-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 134.5
[M+Na]+ 199.03994 143.6
[M-H]- 175.04344 139.3
[M+NH4]+ 194.08454 150.2
[M+K]+ 215.01388 141.2
[M+H-H2O]+ 159.04798 128.9
[M+HCOO]- 221.04892 151.7
[M+CH3COO]- 235.06457 180.4
[M+Na-2H]- 197.02539 137.8
[M]+ 176.05017 140.4
[M]- 176.05127 140.4
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.