CID 137929852

2253638-88-7

Structural Information

Molecular Formula
C9H9BrN2O
SMILES
C1CNC(=O)C2=CC(=C(C=C21)Br)N
InChI
InChI=1S/C9H9BrN2O/c10-7-3-5-1-2-12-9(13)6(5)4-8(7)11/h3-4H,1-2,11H2,(H,12,13)
InChIKey
PEAKNVLUUINZPK-UHFFFAOYSA-N
Compound name
7-amino-6-bromo-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.98982 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.997096 143.4
[M+Na]+ 262.979038 154.6
[M-H]- 238.982544 147.5
[M+NH4]+ 258.023643 163.4
[M+K]+ 278.952978 142.0
[M+H-H2O]+ 222.987080 143.0
[M+HCOO]- 284.988021 160.5
[M+CH3COO]- 299.003671 188.5
[M+Na-2H]- 260.964486 150.3
[M]+ 239.98927142 156.9
[M]- 239.99036858 156.9
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

No patent data available for this compound.