CID 45051247

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

Structural Information

Molecular Formula
C24H19ClN2O5
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OCC)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H19ClN2O5/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
QIESDZANEBNXFN-UHFFFAOYSA-N
Compound name
diethyl 3-(4-chlorobenzoyl)pyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09824 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.10552 204.9
[M+Na]+ 473.08746 214.6
[M-H]- 449.09096 211.6
[M+NH4]+ 468.13206 215.6
[M+K]+ 489.06140 209.1
[M+H-H2O]+ 433.09550 195.5
[M+HCOO]- 495.09644 218.4
[M+CH3COO]- 509.11209 230.8
[M+Na-2H]- 471.07291 204.8
[M]+ 450.09769 215.2
[M]- 450.09879 215.2
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.