CID 3008938

Chembl312608

Structural Information

Molecular Formula
C17H12N2O6
SMILES
C1=CC(=C(C2=C1C=CC(=N2)C(=O)NC3=CC(=C(C=C3)O)O)O)C(=O)O
InChI
InChI=1S/C17H12N2O6/c20-12-6-3-9(7-13(12)21)18-16(23)11-5-2-8-1-4-10(17(24)25)15(22)14(8)19-11/h1-7,20-22H,(H,18,23)(H,24,25)
InChIKey
FAEJJAIMPDXNDF-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)carbamoyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

340.06955 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07683 173.9
[M+Na]+ 363.05877 181.3
[M-H]- 339.06227 176.0
[M+NH4]+ 358.10337 183.7
[M+K]+ 379.03271 177.2
[M+H-H2O]+ 323.06681 165.8
[M+HCOO]- 385.06775 189.9
[M+CH3COO]- 399.08340 206.8
[M+Na-2H]- 361.04422 176.9
[M]+ 340.06900 173.2
[M]- 340.07010 173.2
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