CID 3052035

68351-37-1

Structural Information

Molecular Formula
C16H13F2NO
SMILES
C1CC(=O)NC2=C(C1C3=CC=C(C=C3)F)C=CC(=C2)F
InChI
InChI=1S/C16H13F2NO/c17-11-3-1-10(2-4-11)13-7-8-16(20)19-15-9-12(18)5-6-14(13)15/h1-6,9,13H,7-8H2,(H,19,20)
InChIKey
VUBSWXMQODWBJS-UHFFFAOYSA-N
Compound name
8-fluoro-5-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

273.09653 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10381 155.7
[M+Na]+ 296.08575 163.3
[M-H]- 272.08925 159.5
[M+NH4]+ 291.13035 170.3
[M+K]+ 312.05969 161.5
[M+H-H2O]+ 256.09379 147.7
[M+HCOO]- 318.09473 171.6
[M+CH3COO]- 332.11038 166.3
[M+Na-2H]- 294.07120 159.3
[M]+ 273.09598 147.7
[M]- 273.09708 147.7
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