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]+ 240.99710 143.4
[M+Na]+ 262.97904 154.6
[M-H]- 238.98254 147.5
[M+NH4]+ 258.02364 163.4
[M+K]+ 278.95298 142.0
[M+H-H2O]+ 222.98708 143.0
[M+HCOO]- 284.98802 160.5
[M+CH3COO]- 299.00367 188.5
[M+Na-2H]- 260.96449 150.3
[M]+ 239.98927 156.9
[M]- 239.99037 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.