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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.