CID 59473776

6-bromo-8-fluoro-3,4-dihydroisoquinolin-1(2h)-one

Structural Information

Molecular Formula
C9H7BrFNO
SMILES
C1CNC(=O)C2=C1C=C(C=C2F)Br
InChI
InChI=1S/C9H7BrFNO/c10-6-3-5-1-2-12-9(13)8(5)7(11)4-6/h3-4H,1-2H2,(H,12,13)
InChIKey
QNEGTSCEMNYFFK-UHFFFAOYSA-N
Compound name
6-bromo-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

242.9695 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.976776 143.1
[M+Na]+ 265.958718 155.3
[M-H]- 241.962224 146.6
[M+NH4]+ 261.003323 163.6
[M+K]+ 281.932658 143.0
[M+H-H2O]+ 225.966760 142.6
[M+HCOO]- 287.967701 159.0
[M+CH3COO]- 301.983351 187.0
[M+Na-2H]- 263.944166 150.1
[M]+ 242.96895142 157.2
[M]- 242.97004858 157.2
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