CID 70655165

1396777-41-5

Structural Information

Molecular Formula

C₉H₈BrNO₂

SMILES

C1COC2=C(C=CC(=C2)Br)C(=O)N1

InChI

InChI=1S/C9H8BrNO2/c10-6-1-2-7-8(5-6)13-4-3-11-9(7)12/h1-2,5H,3-4H2,(H,11,12)

InChIKey

OQXPXEVRPQEGOM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 240.97385 Da
Monoisotopic Mass: 1.6
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]+	241.98113	139.4
[M+Na]+	263.96307	142.0
[M+NH4]+	259.00767	143.7
[M+K]+	279.93701	143.4
[M-H]-	239.96657	140.3
[M+Na-2H]-	261.94852	141.8
[M]+	240.97330	138.9
[M]-	240.97440	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe