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 202.8
[M+Na]+ 457.11702 211.7
[M-H]- 433.12052 208.2
[M+NH4]+ 452.16162 213.0
[M+K]+ 473.09096 207.0
[M+H-H2O]+ 417.12506 191.9
[M+HCOO]- 479.12600 219.7
[M+CH3COO]- 493.14165 230.0
[M+Na-2H]- 455.10247 202.4
[M]+ 434.12725 209.6
[M]- 434.12835 209.6
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.