CID 21865450

6-bromo-3,4-dihydro-2h-isoquinolin-1-one

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

612
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 139.2
[M+Na]+ 247.96815 150.6
[M-H]- 223.97165 143.7
[M+NH4]+ 243.01275 160.3
[M+K]+ 263.94209 138.8
[M+H-H2O]+ 207.97619 139.6
[M+HCOO]- 269.97713 156.2
[M+CH3COO]- 283.99278 153.6
[M+Na-2H]- 245.95360 147.7
[M]+ 224.97838 154.1
[M]- 224.97948 154.1
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