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]+ 184.99368 135.0
[M+Na]+ 206.97562 142.8
[M-H]- 182.97912 133.8
[M+NH4]+ 202.02022 154.3
[M+K]+ 222.94956 139.4
[M+H-H2O]+ 166.98366 130.2
[M+HCOO]- 228.98460 146.4
[M+CH3COO]- 243.00025 173.1
[M+Na-2H]- 204.96107 137.4
[M]+ 183.98585 139.2
[M]- 183.98695 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.