CID 22665927

7-bromoisoquinoline 2-oxide

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC(=CC2=C1C=C[N+](=C2)[O-])Br
InChI
InChI=1S/C9H6BrNO/c10-9-2-1-7-3-4-11(12)6-8(7)5-9/h1-6H
InChIKey
QLRDQGRZLHHBPE-UHFFFAOYSA-N
Compound name
7-bromo-2-oxidoisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

222.96329 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.97057 139.3
[M+Na]+ 245.95251 152.1
[M-H]- 221.95601 144.6
[M+NH4]+ 240.99711 160.4
[M+K]+ 261.92645 136.6
[M+H-H2O]+ 205.96055 144.1
[M+HCOO]- 267.96149 159.5
[M+CH3COO]- 281.97714 177.1
[M+Na-2H]- 243.93796 151.1
[M]+ 222.96274 156.6
[M]- 222.96384 156.6
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