CID 9579408

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

Structural Information

Molecular Formula
C20H15N3O5
SMILES
COC(=O)C1=CN(C(=O)C2=CC=CC=C21)/N=C/C=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C20H15N3O5/c1-28-20(25)17-13-22(19(24)16-10-4-3-9-15(16)17)21-12-6-8-14-7-2-5-11-18(14)23(26)27/h2-13H,1H3/b8-6+,21-12+
InChIKey
FNZNMYKXDBUJAM-QCDJPJHBSA-N
Compound name
methyl 2-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.10117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10845 186.5
[M+Na]+ 400.09039 193.1
[M-H]- 376.09389 194.2
[M+NH4]+ 395.13499 197.0
[M+K]+ 416.06433 184.5
[M+H-H2O]+ 360.09843 180.5
[M+HCOO]- 422.09937 210.6
[M+CH3COO]- 436.11502 215.6
[M+Na-2H]- 398.07584 193.2
[M]+ 377.10062 188.4
[M]- 377.10172 188.4
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.