CID 9579405

Methyl 1-oxo-2-[(e)-[(e)-3-phenylprop-2-enylidene]amino]isoquinoline-4-carboxylate

Structural Information

Molecular Formula
C20H16N2O3
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C=C/C3=CC=CC=C3
InChI
InChI=1S/C20H16N2O3/c1-25-20(24)18-14-22(19(23)17-12-6-5-11-16(17)18)21-13-7-10-15-8-3-2-4-9-15/h2-14H,1H3/b10-7+,21-13+
InChIKey
USZZVPHLFAOYGY-FPQBULDBSA-N
Compound name
methyl 1-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]isoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1161 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12338 177.3
[M+Na]+ 355.10532 185.7
[M-H]- 331.10882 184.9
[M+NH4]+ 350.14992 190.9
[M+K]+ 371.07926 180.3
[M+H-H2O]+ 315.11336 167.3
[M+HCOO]- 377.11430 200.9
[M+CH3COO]- 391.12995 213.3
[M+Na-2H]- 353.09077 182.9
[M]+ 332.11555 180.4
[M]- 332.11665 180.4
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.