CID 45051246

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

Structural Information

Molecular Formula
C24H19FN2O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H19FN2O5/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
IVLPXTXJYRIVRW-UHFFFAOYSA-N
Compound name
diethyl 3-(4-fluorobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1278 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13508 202.5
[M+Na]+ 457.11702 215.8
[M+NH4]+ 452.16162 207.1
[M+K]+ 473.09096 211.3
[M-H]- 433.12052 203.2
[M+Na-2H]- 455.10247 206.7
[M]+ 434.12725 204.4
[M]- 434.12835 204.4
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.