CID 225814

5,6-dibromo-1,3-dioxaindane

Structural Information

Molecular Formula

C₇H₄Br₂O₂

SMILES

C1OC2=CC(=C(C=C2O1)Br)Br

InChI

InChI=1S/C7H4Br2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2

InChIKey

WPYAICCSYGUFTK-UHFFFAOYSA-N

Compound name

5,6-dibromo-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 277.8578 Da
Monoisotopic Mass: 3.1
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]+	278.86508	140.7
[M+Na]+	300.84702	152.8
[M-H]-	276.85052	149.5
[M+NH4]+	295.89162	160.9
[M+K]+	316.82096	140.7
[M+H-H2O]+	260.85506	150.0
[M+HCOO]-	322.85600	156.1
[M+CH3COO]-	336.87165	156.0
[M+Na-2H]-	298.83247	149.4
[M]+	277.85725	176.2
[M]-	277.85835	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe