CID 3797172

8-(3-nitrobenzoyl)-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
C22H16N4O5
SMILES
C1=CC=C(C=C1)N2C(=O)C3C4C=CC=NN4C(C3C2=O)C(=O)C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H16N4O5/c27-20(13-6-4-9-15(12-13)26(30)31)19-18-17(16-10-5-11-23-25(16)19)21(28)24(22(18)29)14-7-2-1-3-8-14/h1-12,16-19H
InChIKey
JOOSAWWFWJAWFC-UHFFFAOYSA-N
Compound name
7-(3-nitrobenzoyl)-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

416.11206 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11934 196.1
[M+Na]+ 439.10128 201.5
[M-H]- 415.10478 204.4
[M+NH4]+ 434.14588 205.6
[M+K]+ 455.07522 192.2
[M+H-H2O]+ 399.10932 190.2
[M+HCOO]- 461.11026 212.0
[M+CH3COO]- 475.12591 219.8
[M+Na-2H]- 437.08673 196.9
[M]+ 416.11151 193.4
[M]- 416.11261 193.4
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.