CID 3528222

8-(4-fluorobenzoyl)-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
C22H16FN3O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3C4C=CC=NN4C(C3C2=O)C(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C22H16FN3O3/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
ZDSCWXSPRITZTJ-UHFFFAOYSA-N
Compound name
7-(4-fluorobenzoyl)-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

389.11758 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12486 191.9
[M+Na]+ 412.10680 200.8
[M-H]- 388.11030 199.0
[M+NH4]+ 407.15140 204.2
[M+K]+ 428.08074 193.9
[M+H-H2O]+ 372.11484 181.1
[M+HCOO]- 434.11578 206.3
[M+CH3COO]- 448.13143 201.1
[M+Na-2H]- 410.09225 188.5
[M]+ 389.11703 190.3
[M]- 389.11813 190.3
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.