CID 9579406

Methyl 1-oxo-2-[(e)-3-phenylpropylideneamino]isoquinoline-4-carboxylate

Structural Information

Molecular Formula
C20H18N2O3
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/CCC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O3/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/h2-6,8-9,11-14H,7,10H2,1H3/b21-13+
InChIKey
RIGGYKAFCPCKHP-FYJGNVAPSA-N
Compound name
methyl 1-oxo-2-[(E)-3-phenylpropylideneamino]isoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.13174 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 178.3
[M+Na]+ 357.12096 186.2
[M-H]- 333.12446 185.8
[M+NH4]+ 352.16556 191.7
[M+K]+ 373.09490 181.5
[M+H-H2O]+ 317.12900 168.1
[M+HCOO]- 379.12994 201.6
[M+CH3COO]- 393.14559 214.6
[M+Na-2H]- 355.10641 183.9
[M]+ 334.13119 182.1
[M]- 334.13229 182.1
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.