CID 135508852

Chembl36585

Structural Information

Molecular Formula
C19H15NO5
SMILES
COC(=O)C1=C(C2=C(C=CC(=N2)/C=C/C3=CC(=C(C=C3)O)O)C=C1)O
InChI
InChI=1S/C19H15NO5/c1-25-19(24)14-8-5-12-4-7-13(20-17(12)18(14)23)6-2-11-3-9-15(21)16(22)10-11/h2-10,21-23H,1H3/b6-2+
InChIKey
YLBBHIUTKIEAIT-QHHAFSJGSA-N
Compound name
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.09503 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10231 177.5
[M+Na]+ 360.08425 186.1
[M-H]- 336.08775 180.6
[M+NH4]+ 355.12885 188.8
[M+K]+ 376.05819 180.7
[M+H-H2O]+ 320.09229 169.1
[M+HCOO]- 382.09323 194.2
[M+CH3COO]- 396.10888 205.1
[M+Na-2H]- 358.06970 180.2
[M]+ 337.09448 178.9
[M]- 337.09558 178.9
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

No patent data available for this compound.