CID 9579397

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

Structural Information

Molecular Formula
C18H14N2O3
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O3/c1-23-18(22)16-12-20(19-11-13-7-3-2-4-8-13)17(21)15-10-6-5-9-14(15)16/h2-12H,1H3/b19-11+
InChIKey
DJHLRNGIQDBETQ-YBFXNURJSA-N
Compound name
methyl 2-[(E)-benzylideneamino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.10043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 169.0
[M+Na]+ 329.08965 177.9
[M-H]- 305.09315 176.9
[M+NH4]+ 324.13425 183.7
[M+K]+ 345.06359 173.6
[M+H-H2O]+ 289.09769 159.3
[M+HCOO]- 351.09863 193.0
[M+CH3COO]- 365.11428 208.7
[M+Na-2H]- 327.07510 175.7
[M]+ 306.09988 172.2
[M]- 306.10098 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.