CID 9579402

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

Structural Information

Molecular Formula
C18H13N3O5
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N3O5/c1-26-18(23)16-11-20(17(22)15-5-3-2-4-14(15)16)19-10-12-6-8-13(9-7-12)21(24)25/h2-11H,1H3/b19-10+
InChIKey
WIYSCUYBUZZSCU-VXLYETTFSA-N
Compound name
methyl 2-[(E)-(4-nitrophenyl)methylideneamino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.0855 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09278 177.8
[M+Na]+ 374.07472 184.9
[M-H]- 350.07822 185.8
[M+NH4]+ 369.11932 189.4
[M+K]+ 390.04866 177.4
[M+H-H2O]+ 334.08276 172.1
[M+HCOO]- 396.08370 202.4
[M+CH3COO]- 410.09935 211.1
[M+Na-2H]- 372.06017 185.5
[M]+ 351.08495 179.8
[M]- 351.08605 179.8
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.