CID 90486674

8-(4-bromobenzoyl)-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
C18H16BrN3O3
SMILES
CCN1C(=O)C2C3C=CC=NN3C(C2C1=O)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H16BrN3O3/c1-2-21-17(24)13-12-4-3-9-20-22(12)15(14(13)18(21)25)16(23)10-5-7-11(19)8-6-10/h3-9,12-15H,2H2,1H3
InChIKey
LJXBTSPSWGZQCB-UHFFFAOYSA-N
Compound name
7-(4-bromobenzoyl)-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

401.0375 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.04478 188.3
[M+Na]+ 424.02672 200.4
[M-H]- 400.03022 196.1
[M+NH4]+ 419.07132 204.9
[M+K]+ 440.00066 188.5
[M+H-H2O]+ 384.03476 187.1
[M+HCOO]- 446.03570 202.2
[M+CH3COO]- 460.05135 200.1
[M+Na-2H]- 422.01217 187.0
[M]+ 401.03695 207.4
[M]- 401.03805 207.4
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.