CID 104097

Methyl (methylsulphinyl)acetate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

136.01941 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.026686 123.9
[M+Na]+ 159.008628 131.9
[M-H]- 135.012134 124.9
[M+NH4]+ 154.053233 146.2
[M+K]+ 174.982568 132.2
[M+H-H2O]+ 119.016670 119.4
[M+HCOO]- 181.017611 141.9
[M+CH3COO]- 195.033261 170.2
[M+Na-2H]- 156.994076 126.2
[M]+ 136.01886142 128.1
[M]- 136.01995858 128.1
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

patents stripe