CID 9579393

1-oxo-2-[(e)-3-phenylpropylideneamino]isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N2O3
SMILES
C1=CC=C(C=C1)CC/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C19H16N2O3/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/h1-5,7-8,10-13H,6,9H2,(H,23,24)/b20-12+
InChIKey
LODCIPCHEIHYJB-UDWIEESQSA-N
Compound name
1-oxo-2-[(E)-3-phenylpropylideneamino]isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.1161 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12338 173.4
[M+Na]+ 343.10532 181.3
[M-H]- 319.10882 179.7
[M+NH4]+ 338.14992 186.7
[M+K]+ 359.07926 175.9
[M+H-H2O]+ 303.11336 163.8
[M+HCOO]- 365.11430 195.6
[M+CH3COO]- 379.12995 210.0
[M+Na-2H]- 341.09077 179.2
[M]+ 320.11555 175.2
[M]- 320.11665 175.2
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.