CID 57368525

5-bromo-3-hydroxyisoquinoline

Structural Information

Molecular Formula
C9H6BrNO
SMILES
C1=CC2=CNC(=O)C=C2C(=C1)Br
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5H,(H,11,12)
InChIKey
PEPBAJBUKPWIEN-UHFFFAOYSA-N
Compound name
5-bromo-2H-isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

222.96329 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.970566 135.6
[M+Na]+ 245.952508 148.9
[M-H]- 221.956014 140.8
[M+NH4]+ 240.997113 157.0
[M+K]+ 261.926448 136.8
[M+H-H2O]+ 205.960550 136.0
[M+HCOO]- 267.961491 155.3
[M+CH3COO]- 281.977141 151.1
[M+Na-2H]- 243.937956 146.1
[M]+ 222.96274142 153.3
[M]- 222.96383858 153.3
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