CID 135513866

Chembl59446

Structural Information

Molecular Formula
C18H12N2O3
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C#N)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H12N2O3/c19-10-13-4-3-12-5-7-14(20-17(12)18(13)23)6-1-11-2-8-15(21)16(22)9-11/h1-9,21-23H/b6-1+
InChIKey
QMYNGXWWLNNZRF-LZCJLJQNSA-N
Compound name
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

304.08478 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09206 176.4
[M+Na]+ 327.07400 188.1
[M-H]- 303.07750 178.1
[M+NH4]+ 322.11860 187.7
[M+K]+ 343.04794 179.2
[M+H-H2O]+ 287.08204 162.3
[M+HCOO]- 349.08298 190.6
[M+CH3COO]- 363.09863 185.0
[M+Na-2H]- 325.05945 179.4
[M]+ 304.08423 170.5
[M]- 304.08533 170.5
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.