CID 90486676

8-(4-bromobenzoyl)-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
C22H16BrN3O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3C4C=CC=NN4C(C3C2=O)C(=O)C5=CC=C(C=C5)Br
InChI
InChI=1S/C22H16BrN3O3/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
ITNDESGWZWUWHX-UHFFFAOYSA-N
Compound name
7-(4-bromobenzoyl)-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

449.0375 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04478 201.0
[M+Na]+ 472.02672 212.0
[M-H]- 448.03022 211.6
[M+NH4]+ 467.07132 215.0
[M+K]+ 488.00066 199.8
[M+H-H2O]+ 432.03476 198.7
[M+HCOO]- 494.03570 214.7
[M+CH3COO]- 508.05135 211.8
[M+Na-2H]- 470.01217 199.2
[M]+ 449.03695 218.8
[M]- 449.03805 218.8
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.