CID 45051160

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

Structural Information

Molecular Formula
C26H23ClN2O5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H23ClN2O5/c1-14(2)33-25(31)20-21(26(32)34-15(3)4)23(24(30)16-9-11-18(27)12-10-16)29-22(20)19-8-6-5-7-17(19)13-28-29/h5-15H,1-4H3
InChIKey
WMQAMLJXKWEANS-UHFFFAOYSA-N
Compound name
dipropan-2-yl 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

478.12955 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.13683 211.4
[M+Na]+ 501.11877 219.5
[M-H]- 477.12227 218.0
[M+NH4]+ 496.16337 220.8
[M+K]+ 517.09271 214.9
[M+H-H2O]+ 461.12681 202.5
[M+HCOO]- 523.12775 222.3
[M+CH3COO]- 537.14340 238.3
[M+Na-2H]- 499.10422 208.5
[M]+ 478.12900 221.4
[M]- 478.13010 221.4
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.