CID 6096816

Chembl414654

Structural Information

Molecular Formula
C17H9BrFN3O4
SMILES
C1=CC(=C(C=C1Br)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)F
InChI
InChI=1S/C17H9BrFN3O4/c18-8-1-2-9(19)7(5-8)6-22-16(25)10-11(17(22)26)15(24)13-12(14(10)23)20-3-4-21-13/h1-5,20-21H,6H2
InChIKey
IPMAUVAHDUOBOQ-UHFFFAOYSA-N
Compound name
7-[(5-bromo-2-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

416.97604 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98332 184.2
[M+Na]+ 439.96526 201.1
[M-H]- 415.96876 190.1
[M+NH4]+ 435.00986 197.6
[M+K]+ 455.93920 186.3
[M+H-H2O]+ 399.97330 181.7
[M+HCOO]- 461.97424 199.9
[M+CH3COO]- 475.98989 196.7
[M+Na-2H]- 437.95071 188.2
[M]+ 416.97549 205.1
[M]- 416.97659 205.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe