CID 89644275

1445564-00-0

Structural Information

Molecular Formula
C9H5BrFNO
SMILES
C1=CC(=C(C2=C1C(=O)NC=C2)F)Br
InChI
InChI=1S/C9H5BrFNO/c10-7-2-1-6-5(8(7)11)3-4-12-9(6)13/h1-4H,(H,12,13)
InChIKey
KOZJUQFJIAHTKQ-UHFFFAOYSA-N
Compound name
6-bromo-5-fluoro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

240.95386 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.961136 139.4
[M+Na]+ 263.943078 153.6
[M-H]- 239.946584 143.6
[M+NH4]+ 258.987683 160.2
[M+K]+ 279.917018 141.0
[M+H-H2O]+ 223.951120 138.9
[M+HCOO]- 285.952061 158.1
[M+CH3COO]- 299.967711 154.6
[M+Na-2H]- 261.928526 148.4
[M]+ 240.95331142 156.3
[M]- 240.95440858 156.3
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

patents stripe