CID 510665

Chembl367740

Structural Information

Molecular Formula
C17H15NO4
SMILES
C1=CC=C(C=C1)CNC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H15NO4/c19-15(10-16(20)17(21)22)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9,18H,10-11H2,(H,21,22)
InChIKey
SPMMLCCLNJGITG-UHFFFAOYSA-N
Compound name
4-[3-(benzylamino)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.1001 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 167.4
[M+Na]+ 320.08932 171.9
[M-H]- 296.09282 172.3
[M+NH4]+ 315.13392 180.6
[M+K]+ 336.06326 168.6
[M+H-H2O]+ 280.09736 159.2
[M+HCOO]- 342.09830 188.6
[M+CH3COO]- 356.11395 203.2
[M+Na-2H]- 318.07477 169.5
[M]+ 297.09955 167.0
[M]- 297.10065 167.0
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.