CID 103750512

5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

242.9695 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.97678 143.1
[M+Na]+ 265.95872 155.3
[M-H]- 241.96222 146.6
[M+NH4]+ 261.00332 163.6
[M+K]+ 281.93266 143.0
[M+H-H2O]+ 225.96676 142.6
[M+HCOO]- 287.96770 159.0
[M+CH3COO]- 301.98335 187.0
[M+Na-2H]- 263.94417 150.1
[M]+ 242.96895 157.2
[M]- 242.97005 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