CID 22956871

886756-68-9

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

C1COCC2=C(N1)C=CC(=C2)Br

InChI

InChI=1S/C9H10BrNO/c10-8-1-2-9-7(5-8)6-12-4-3-11-9/h1-2,5,11H,3-4,6H2

InChIKey

RZLZXNOGTQHMTP-UHFFFAOYSA-N

Compound name

7-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 226.99458 Da
Monoisotopic Mass: 2.0
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]+	228.00186	137.0
[M+Na]+	249.98380	145.8
[M-H]-	225.98730	142.8
[M+NH4]+	245.02840	155.4
[M+K]+	265.95774	139.8
[M+H-H2O]+	209.99184	137.6
[M+HCOO]-	271.99278	152.6
[M+CH3COO]-	286.00843	150.6
[M+Na-2H]-	247.96925	146.4
[M]+	226.99403	149.1
[M]-	226.99513	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe