CID 9579407

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

Structural Information

Molecular Formula
C21H18N2O3
SMILES
C/C(=C\C1=CC=CC=C1)/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)OC
InChI
InChI=1S/C21H18N2O3/c1-15(12-16-8-4-3-5-9-16)13-22-23-14-19(21(25)26-2)17-10-6-7-11-18(17)20(23)24/h3-14H,1-2H3/b15-12+,22-13+
InChIKey
IKHFVSBJMHCGKH-LJMWNDBKSA-N
Compound name
methyl 2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.13174 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 181.8
[M+Na]+ 369.120958 189.3
[M-H]- 345.124464 189.3
[M+NH4]+ 364.165563 194.7
[M+K]+ 385.094898 184.3
[M+H-H2O]+ 329.129000 171.7
[M+HCOO]- 391.129941 203.9
[M+CH3COO]- 405.145591 217.1
[M+Na-2H]- 367.106406 185.7
[M]+ 346.13119142 184.6
[M]- 346.13228858 184.6
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.