CID 70983838

1404432-35-4

Structural Information

Molecular Formula

C₉H₁₀BrNO

SMILES

C1COCC2=C(N1)C=CC=C2Br

InChI

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

InChIKey

RDHYOPABSDSVEL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
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]+	228.001856	137.0
[M+Na]+	249.983798	145.8
[M-H]-	225.987304	142.8
[M+NH4]+	245.028403	155.4
[M+K]+	265.957738	139.8
[M+H-H2O]+	209.991840	137.6
[M+HCOO]-	271.992781	152.6
[M+CH3COO]-	286.008431	150.6
[M+Na-2H]-	247.969246	146.4
[M]+	226.99403142	149.1
[M]-	226.99512858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe