CID 135418395

Chembl39092

Structural Information

Molecular Formula
C18H13NO5
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+
InChIKey
XQDVWYSATRRSMJ-ORCRQEGFSA-N
Compound name
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

2
Patents

323.07938 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08666 172.9
[M+Na]+ 346.06860 181.5
[M-H]- 322.07210 174.9
[M+NH4]+ 341.11320 184.1
[M+K]+ 362.04254 175.5
[M+H-H2O]+ 306.07664 165.1
[M+HCOO]- 368.07758 188.5
[M+CH3COO]- 382.09323 200.7
[M+Na-2H]- 344.05405 175.8
[M]+ 323.07883 172.4
[M]- 323.07993 172.4
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