CID 73067611

8-(4-chlorobenzoyl)-6-phenyl-7a,8-dihydro-4ah-pyrrolo(3',4':3,4)pyrrolo(1,2-b)pyridazine-5,7(4bh,6h)-dione

Structural Information

Molecular Formula
C22H16ClN3O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3C4C=CC=NN4C(C3C2=O)C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H16ClN3O3/c23-14-10-8-13(9-11-14)20(27)19-18-17(16-7-4-12-24-26(16)19)21(28)25(22(18)29)15-5-2-1-3-6-15/h1-12,16-19H
InChIKey
WJPVALWHXGUUEI-UHFFFAOYSA-N
Compound name
7-(4-chlorobenzoyl)-4-phenyl-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09528 196.9
[M+Na]+ 428.07722 206.4
[M-H]- 404.08072 205.0
[M+NH4]+ 423.12182 209.4
[M+K]+ 444.05116 198.9
[M+H-H2O]+ 388.08526 186.9
[M+HCOO]- 450.08620 207.6
[M+CH3COO]- 464.10185 206.1
[M+Na-2H]- 426.06267 193.4
[M]+ 405.08745 198.4
[M]- 405.08855 198.4
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.