CID 45051500

Ethyl 3-(3-nitrobenzoyl)pyrrolo(2,1-a)phthalazine-1-carboxylate

Structural Information

Molecular Formula
C21H15N3O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15N3O5/c1-2-29-21(26)17-11-18(20(25)13-7-5-8-15(10-13)24(27)28)23-19(17)16-9-4-3-6-14(16)12-22-23/h3-12H,2H2,1H3
InChIKey
CVDFCSOHEHVFJG-UHFFFAOYSA-N
Compound name
ethyl 3-(3-nitrobenzoyl)pyrrolo[2,1-a]phthalazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.10117 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.108446 189.3
[M+Na]+ 412.090388 196.3
[M-H]- 388.093894 196.0
[M+NH4]+ 407.134993 200.0
[M+K]+ 428.064328 187.9
[M+H-H2O]+ 372.098430 183.6
[M+HCOO]- 434.099371 209.5
[M+CH3COO]- 448.115021 214.9
[M+Na-2H]- 410.075836 195.0
[M]+ 389.10062142 192.5
[M]- 389.10171858 192.5
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.