CID 45051245

Diethyl 3-(4-nitrobenzoyl)pyrrolo(2,1-a)phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C24H19N3O7
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H19N3O7/c1-3-33-23(29)18-19(24(30)34-4-2)21(22(28)14-9-11-16(12-10-14)27(31)32)26-20(18)17-8-6-5-7-15(17)13-25-26/h5-13H,3-4H2,1-2H3
InChIKey
NOJULTHJEWLJIL-UHFFFAOYSA-N
Compound name
diethyl 3-(4-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.1223 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12958 203.5
[M+Na]+ 484.11152 217.1
[M+NH4]+ 479.15612 207.6
[M+K]+ 500.08546 216.4
[M-H]- 460.11502 206.3
[M+Na-2H]- 482.09697 207.8
[M]+ 461.12175 205.9
[M]- 461.12285 205.9
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.