CID 135513898

Chembl36586

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
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

No patent data available for this compound.