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]+ 347.13902 181.8
[M+Na]+ 369.12096 189.3
[M-H]- 345.12446 189.3
[M+NH4]+ 364.16556 194.7
[M+K]+ 385.09490 184.3
[M+H-H2O]+ 329.12900 171.7
[M+HCOO]- 391.12994 203.9
[M+CH3COO]- 405.14559 217.1
[M+Na-2H]- 367.10641 185.7
[M]+ 346.13119 184.6
[M]- 346.13229 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.