CID 6882908

Chembl3197264

Structural Information

Molecular Formula
C18H13N3O4
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=N/NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C18H13N3O4/c22-17(14-5-2-8-19-10-14)21-20-11-15-6-7-16(25-15)12-3-1-4-13(9-12)18(23)24/h1-11H,(H,21,22)(H,23,24)/b20-11+
InChIKey
OGLMZOJADQEBTA-RGVLZGJSSA-N
Compound name
3-[5-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

335.0906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 176.2
[M+Na]+ 358.07982 182.2
[M-H]- 334.08332 185.8
[M+NH4]+ 353.12442 187.3
[M+K]+ 374.05376 179.5
[M+H-H2O]+ 318.08786 166.4
[M+HCOO]- 380.08880 200.5
[M+CH3COO]- 394.10445 211.6
[M+Na-2H]- 356.06527 180.0
[M]+ 335.09005 177.5
[M]- 335.09115 177.5
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

patents stripe