CID 10681548

55580-08-0

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

C1CC(=O)C2=C(C=CC(=C2)Br)OC1

InChI

InChI=1S/C10H9BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2

InChIKey

JMIWCASGALGDMJ-UHFFFAOYSA-N

Compound name

7-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 239.97859 Da
Monoisotopic Mass: 2.4
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]+	240.98587	138.2
[M+Na]+	262.96781	141.2
[M+NH4]+	258.01241	143.3
[M+K]+	278.94175	142.1
[M-H]-	238.97131	140.2
[M+Na-2H]-	260.95326	141.4
[M]+	239.97804	138.2
[M]-	239.97914	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe