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]+ 184.056856 133.4
[M+Na]+ 206.038798 143.1
[M-H]- 182.042304 132.9
[M+NH4]+ 201.083403 152.8
[M+K]+ 222.012738 138.7
[M+H-H2O]+ 166.046840 125.8
[M+HCOO]- 228.047781 150.5
[M+CH3COO]- 242.063431 179.5
[M+Na-2H]- 204.024246 139.2
[M]+ 183.04903142 127.6
[M]- 183.05012858 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.