CID 137734039

2228453-73-2

Structural Information

Molecular Formula
C10H10O5S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)CC(=O)C(=O)O
InChI
InChI=1S/C10H10O5S/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
TWLBEOLEIRVODH-UHFFFAOYSA-N
Compound name
3-(3-methylsulfonylphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.02489 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03217 150.6
[M+Na]+ 265.01411 160.2
[M+NH4]+ 260.05871 156.1
[M+K]+ 280.98805 155.5
[M-H]- 241.01761 149.0
[M+Na-2H]- 262.99956 153.9
[M]+ 242.02434 151.6
[M]- 242.02544 151.6
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.