CID 485600

Methyl o-(methylsulfonylthio)benzoate

Structural Information

Molecular Formula
C10H12O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCC(=O)OC
InChI
InChI=1S/C10H12O4S2/c1-8-3-5-9(6-4-8)16(12,13)15-7-10(11)14-2/h3-6H,7H2,1-2H3
InChIKey
WIDXRFFEKXIVDG-UHFFFAOYSA-N
Compound name
methyl 2-(4-methylphenyl)sulfonylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

260.0177 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02498 154.2
[M+Na]+ 283.00692 162.3
[M-H]- 259.01042 157.8
[M+NH4]+ 278.05152 171.5
[M+K]+ 298.98086 158.5
[M+H-H2O]+ 243.01496 148.2
[M+HCOO]- 305.01590 166.2
[M+CH3COO]- 319.03155 190.1
[M+Na-2H]- 280.99237 155.8
[M]+ 260.01715 160.0
[M]- 260.01825 160.0
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.