CID 57900458

1189817-30-8

Structural Information

Molecular Formula

C₁₀H₈Br₂O₂

SMILES

C1COC2=C(C=C(C=C2)Br)C(=O)C1Br

InChI

InChI=1S/C10H8Br2O2/c11-6-1-2-9-7(5-6)10(13)8(12)3-4-14-9/h1-2,5,8H,3-4H2

InChIKey

ISQJJKIRKHUOOI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 317.8891 Da
Monoisotopic Mass: 3.3
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]+	318.89638	146.9
[M+Na]+	340.87832	142.4
[M+NH4]+	335.92292	149.0
[M+K]+	356.85226	148.9
[M-H]-	316.88182	148.4
[M+Na-2H]-	338.86377	148.1
[M]+	317.88855	145.7
[M]-	317.88965	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe