CID 6475556

Chembl431508

Structural Information

Molecular Formula
C18H12N2O5
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O5/c21-17-15(18(22)23)10-5-12-4-7-13(19-16(12)17)6-1-11-2-8-14(9-3-11)20(24)25/h1-10,21H,(H,22,23)/b6-1+
InChIKey
KWRMAQBKSXXWNB-LZCJLJQNSA-N
Compound name
8-hydroxy-2-[(E)-2-(4-nitrophenyl)ethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

336.07462 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 174.2
[M+Na]+ 359.06384 180.7
[M-H]- 335.06734 178.2
[M+NH4]+ 354.10844 184.7
[M+K]+ 375.03778 171.3
[M+H-H2O]+ 319.07188 169.8
[M+HCOO]- 381.07282 193.3
[M+CH3COO]- 395.08847 200.2
[M+Na-2H]- 357.04929 180.2
[M]+ 336.07407 172.5
[M]- 336.07517 172.5
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.