CID 45051109

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

Structural Information

Molecular Formula
C24H19BrN2O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H19BrN2O5/c1-3-31-23(29)18-19(24(30)32-4-2)21(22(28)14-9-11-16(25)12-10-14)27-20(18)17-8-6-5-7-15(17)13-26-27/h5-13H,3-4H2,1-2H3
InChIKey
GYNLRNVEWGBAMH-UHFFFAOYSA-N
Compound name
diethyl 3-(4-bromobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.04773 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.05501 209.3
[M+Na]+ 517.03695 219.9
[M-H]- 493.04045 218.1
[M+NH4]+ 512.08155 221.1
[M+K]+ 533.01089 209.1
[M+H-H2O]+ 477.04499 206.3
[M+HCOO]- 539.04593 224.9
[M+CH3COO]- 553.06158 234.0
[M+Na-2H]- 515.02240 210.2
[M]+ 494.04718 234.8
[M]- 494.04828 234.8
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.