CID 510716

3-[[3-(4-hydroxy-3,4-dioxo-butanoyl)anilino]methyl]benzoic acid

Structural Information

Molecular Formula
C18H15NO6
SMILES
C1=CC(=CC(=C1)C(=O)O)CNC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H15NO6/c20-15(9-16(21)18(24)25)12-4-2-6-14(8-12)19-10-11-3-1-5-13(7-11)17(22)23/h1-8,19H,9-10H2,(H,22,23)(H,24,25)
InChIKey
JRKJDMKRMLVHAC-UHFFFAOYSA-N
Compound name
3-[[3-(3-carboxy-3-oxopropanoyl)anilino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 175.6
[M+Na]+ 364.07916 179.6
[M-H]- 340.08266 179.3
[M+NH4]+ 359.12376 186.1
[M+K]+ 380.05310 177.0
[M+H-H2O]+ 324.08720 167.4
[M+HCOO]- 386.08814 194.5
[M+CH3COO]- 400.10379 209.9
[M+Na-2H]- 362.06461 175.1
[M]+ 341.08939 175.7
[M]- 341.09049 175.7
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.