CID 9579392

1-oxo-2-[(e)-[(e)-3-phenylprop-2-enylidene]amino]isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C19H14N2O3
SMILES
C1=CC=C(C=C1)/C=C/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C19H14N2O3/c22-18-16-11-5-4-10-15(16)17(19(23)24)13-21(18)20-12-6-9-14-7-2-1-3-8-14/h1-13H,(H,23,24)/b9-6+,20-12+
InChIKey
MRLJQDOZMILYBJ-XCHVBMRISA-N
Compound name
1-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.10043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10771 172.6
[M+Na]+ 341.08965 180.8
[M-H]- 317.09315 178.9
[M+NH4]+ 336.13425 185.9
[M+K]+ 357.06359 174.9
[M+H-H2O]+ 301.09769 163.1
[M+HCOO]- 363.09863 194.9
[M+CH3COO]- 377.11428 208.6
[M+Na-2H]- 339.07510 178.3
[M]+ 318.09988 173.6
[M]- 318.10098 173.6
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.