CID 66159184

1469749-00-5

Structural Information

Molecular Formula
C9H7BrClNO
SMILES
C1CNC(=O)C2=C(C=CC(=C21)Br)Cl
InChI
InChI=1S/C9H7BrClNO/c10-6-1-2-7(11)8-5(6)3-4-12-9(8)13/h1-2H,3-4H2,(H,12,13)
InChIKey
RXDPHNQHIIYKBV-UHFFFAOYSA-N
Compound name
5-bromo-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

258.93994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.94722 143.8
[M+Na]+ 281.92916 157.1
[M-H]- 257.93266 148.5
[M+NH4]+ 276.97376 164.7
[M+K]+ 297.90310 143.4
[M+H-H2O]+ 241.93720 145.0
[M+HCOO]- 303.93814 156.4
[M+CH3COO]- 317.95379 158.2
[M+Na-2H]- 279.91461 151.3
[M]+ 258.93939 160.9
[M]- 258.94049 160.9
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