CID 493416

Chembl366966

Structural Information

Molecular Formula
C17H13NO5
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H13NO5/c19-14(10-15(20)17(22)23)12-7-4-8-13(9-12)18-16(21)11-5-2-1-3-6-11/h1-9H,10H2,(H,18,21)(H,22,23)
InChIKey
SZGGDEQGRQUBNR-UHFFFAOYSA-N
Compound name
4-(3-benzamidophenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

311.07938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 169.0
[M+Na]+ 334.06860 173.3
[M-H]- 310.07210 174.0
[M+NH4]+ 329.11320 181.3
[M+K]+ 350.04254 170.8
[M+H-H2O]+ 294.07664 160.8
[M+HCOO]- 356.07758 189.6
[M+CH3COO]- 370.09323 204.9
[M+Na-2H]- 332.05405 170.0
[M]+ 311.07883 168.6
[M]- 311.07993 168.6
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.