CID 3741938

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

Structural Information

Molecular Formula
C18H17N3O3
SMILES
CCN1C(=O)C2C3C=CC=NN3C(C2C1=O)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H17N3O3/c1-2-20-17(23)13-12-9-6-10-19-21(12)15(14(13)18(20)24)16(22)11-7-4-3-5-8-11/h3-10,12-15H,2H2,1H3
InChIKey
ZCTIBFPHOJLONR-UHFFFAOYSA-N
Compound name
7-benzoyl-4-ethyl-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

323.12698 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 176.6
[M+Na]+ 346.11620 185.4
[M-H]- 322.11970 181.6
[M+NH4]+ 341.16080 192.2
[M+K]+ 362.09014 180.3
[M+H-H2O]+ 306.12424 168.1
[M+HCOO]- 368.12518 192.4
[M+CH3COO]- 382.14083 187.0
[M+Na-2H]- 344.10165 174.8
[M]+ 323.12643 176.9
[M]- 323.12753 176.9
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.