CID 21865450

147497-32-3

Structural Information

Molecular Formula
C9H8BrNO
SMILES
C1CNC(=O)C2=C1C=C(C=C2)Br
InChI
InChI=1S/C9H8BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-2,5H,3-4H2,(H,11,12)
InChIKey
FQPKKECSRKYXIZ-UHFFFAOYSA-N
Compound name
6-bromo-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

529
Patents

224.97893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 138.8
[M+Na]+ 247.96815 142.8
[M+NH4]+ 243.01275 144.3
[M+K]+ 263.94209 142.1
[M-H]- 223.97165 139.4
[M+Na-2H]- 245.95360 142.0
[M]+ 224.97838 138.3
[M]- 224.97948 138.3
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