CID 59226278

6-bromo-7-chloro-1,2-dihydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H5BrClNO
SMILES
C1=CNC(=O)C2=CC(=C(C=C21)Br)Cl
InChI
InChI=1S/C9H5BrClNO/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h1-4H,(H,12,13)
InChIKey
GHVZZWBJRRTGHT-UHFFFAOYSA-N
Compound name
6-bromo-7-chloro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

256.9243 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.93158 140.0
[M+Na]+ 279.91352 155.2
[M-H]- 255.91702 145.4
[M+NH4]+ 274.95812 161.2
[M+K]+ 295.88746 141.3
[M+H-H2O]+ 239.92156 141.2
[M+HCOO]- 301.92250 155.3
[M+CH3COO]- 315.93815 155.6
[M+Na-2H]- 277.89897 149.5
[M]+ 256.92375 159.9
[M]- 256.92485 159.9
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