CID 64281662

5,7-difluoro-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula
C9H7F2NO
SMILES
C1CNC(=O)C2=C1C(=CC(=C2)F)F
InChI
InChI=1S/C9H7F2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h3-4H,1-2H2,(H,12,13)
InChIKey
JDEHOYQGHPWYKH-UHFFFAOYSA-N
Compound name
5,7-difluoro-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.04958 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.05686 133.4
[M+Na]+ 206.03880 143.1
[M-H]- 182.04230 132.9
[M+NH4]+ 201.08340 152.8
[M+K]+ 222.01274 138.7
[M+H-H2O]+ 166.04684 125.8
[M+HCOO]- 228.04778 150.5
[M+CH3COO]- 242.06343 179.5
[M+Na-2H]- 204.02425 139.2
[M]+ 183.04903 127.6
[M]- 183.05013 127.6
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.