CID 23649834

956700-15-5

Structural Information

Molecular Formula
C9H5BrFNO
SMILES
C1=CC2=C(C=C1Br)C(=O)NC=C2F
InChI
InChI=1S/C9H5BrFNO/c10-5-1-2-6-7(3-5)9(13)12-4-8(6)11/h1-4H,(H,12,13)
InChIKey
OCGGCFXJZYMUHC-UHFFFAOYSA-N
Compound name
7-bromo-4-fluoro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

240.95386 Da
Monoisotopic Mass

1.8
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

literature stripe

Patent stripe

patents stripe