CID 45051502

Diethyl 3-(3-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(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H19N3O7/c1-3-33-23(29)18-19(24(30)34-4-2)21(22(28)14-9-7-10-16(12-14)27(31)32)26-20(18)17-11-6-5-8-15(17)13-25-26/h5-13H,3-4H2,1-2H3
InChIKey
ONAJDTIVUWNABH-UHFFFAOYSA-N
Compound name
diethyl 3-(3-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 207.1
[M+Na]+ 484.11152 212.6
[M-H]- 460.11502 213.6
[M+NH4]+ 479.15612 214.6
[M+K]+ 500.08546 205.4
[M+H-H2O]+ 444.11956 201.1
[M+HCOO]- 506.12050 225.5
[M+CH3COO]- 520.13615 228.4
[M+Na-2H]- 482.09697 210.3
[M]+ 461.12175 212.7
[M]- 461.12285 212.7
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.