CID 104523605

1564451-53-1

Structural Information

Molecular Formula

C₉H₇BrFNO₂

SMILES

C1COC2=CC(=C(C=C2C(=O)N1)Br)F

InChI

InChI=1S/C9H7BrFNO2/c10-6-3-5-8(4-7(6)11)14-2-1-12-9(5)13/h3-4H,1-2H2,(H,12,13)

InChIKey

FDLCCMFQVJTURC-UHFFFAOYSA-N

Compound name

7-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.96442 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.97170	140.3
[M+Na]+	281.95364	150.8
[M-H]-	257.95714	145.6
[M+NH4]+	276.99824	157.9
[M+K]+	297.92758	144.7
[M+H-H2O]+	241.96168	140.1
[M+HCOO]-	303.96262	155.3
[M+CH3COO]-	317.97827	154.0
[M+Na-2H]-	279.93909	148.0
[M]+	258.96387	152.7
[M]-	258.96497	152.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe