CID 510705

Chembl175533

Structural Information

Molecular Formula
C16H13NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H13NO6S/c18-14(10-15(19)16(20)21)11-5-4-6-12(9-11)17-24(22,23)13-7-2-1-3-8-13/h1-9,17H,10H2,(H,20,21)
InChIKey
PBXNBVGNXBZXSA-UHFFFAOYSA-N
Compound name
4-[3-(benzenesulfonamido)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.04636 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05364 175.3
[M+Na]+ 370.03558 180.2
[M-H]- 346.03908 180.3
[M+NH4]+ 365.08018 186.5
[M+K]+ 386.00952 176.9
[M+H-H2O]+ 330.04362 167.5
[M+HCOO]- 392.04456 190.7
[M+CH3COO]- 406.06021 207.2
[M+Na-2H]- 368.02103 177.3
[M]+ 347.04581 177.6
[M]- 347.04691 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.