CID 2776389

35970-34-4

Structural Information

Molecular Formula

C₁₁H₁₁BrO₃

SMILES

C1COC2=C(C=C(C=C2)C(=O)CBr)OC1

InChI

InChI=1S/C11H11BrO3/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6H,1,4-5,7H2

InChIKey

YJSZSLGVTLSCRU-UHFFFAOYSA-N

Compound name

2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 269.98917 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]+	270.99645	146.7
[M+Na]+	292.97839	148.8
[M+NH4]+	288.02299	151.0
[M+K]+	308.95233	150.6
[M-H]-	268.98189	149.1
[M+Na-2H]-	290.96384	148.6
[M]+	269.98862	146.6
[M]-	269.98972	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe