CID 4155480

3-methyl-3-(2-methyl-1,3-dioxolan-2-yl)-1-(methylsulfinyl)-2-butanone

Structural Information

Molecular Formula
C10H18O4S
SMILES
CC1(OCCO1)C(C)(C)C(=O)CS(=O)C
InChI
InChI=1S/C10H18O4S/c1-9(2,8(11)7-15(4)12)10(3)13-5-6-14-10/h5-7H2,1-4H3
InChIKey
VSPFWSFEYHVPQG-UHFFFAOYSA-N
Compound name
3-methyl-3-(2-methyl-1,3-dioxolan-2-yl)-1-methylsulfinylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.09258 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.099856 150.5
[M+Na]+ 257.081798 156.6
[M-H]- 233.085304 155.1
[M+NH4]+ 252.126403 169.8
[M+K]+ 273.055738 158.7
[M+H-H2O]+ 217.089840 147.3
[M+HCOO]- 279.090781 163.5
[M+CH3COO]- 293.106431 187.2
[M+Na-2H]- 255.067246 153.4
[M]+ 234.09203142 155.1
[M]- 234.09312858 155.1
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

No patent data available for this compound.