CID 122706484

2-oxoethyl-com

Structural Information

Molecular Formula
C4H8O4S2
SMILES
C(CS(=O)(=O)O)SCC=O
InChI
InChI=1S/C4H8O4S2/c5-1-2-9-3-4-10(6,7)8/h1H,2-4H2,(H,6,7,8)
InChIKey
LFWITRBOPIWMDP-UHFFFAOYSA-N
Compound name
2-(2-oxoethylsulfanyl)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

183.9864 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.993676 135.0
[M+Na]+ 206.975618 142.8
[M-H]- 182.979124 133.8
[M+NH4]+ 202.020223 154.3
[M+K]+ 222.949558 139.4
[M+H-H2O]+ 166.983660 130.2
[M+HCOO]- 228.984601 146.4
[M+CH3COO]- 243.000251 173.1
[M+Na-2H]- 204.961066 137.4
[M]+ 183.98585142 139.2
[M]- 183.98694858 139.2
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.