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
1
Annotation Hits

0
References

8
Patents

136.01941 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.02669 123.9
[M+Na]+ 159.00863 131.9
[M-H]- 135.01213 124.9
[M+NH4]+ 154.05323 146.2
[M+K]+ 174.98257 132.2
[M+H-H2O]+ 119.01667 119.4
[M+HCOO]- 181.01761 141.9
[M+CH3COO]- 195.03326 170.2
[M+Na-2H]- 156.99408 126.2
[M]+ 136.01886 128.1
[M]- 136.01996 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