CID 54400693

5-bromo-6-chloro-1,3-dioxaindane

Structural Information

Molecular Formula

C₇H₄BrClO₂

SMILES

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

InChI

InChI=1S/C7H4BrClO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2

InChIKey

VNFIRXCKAFPWRQ-UHFFFAOYSA-N

Compound name

5-bromo-6-chloro-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 233.90833 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]+	234.91561	140.3
[M+Na]+	256.89755	154.8
[M-H]-	232.90105	149.1
[M+NH4]+	251.94215	163.2
[M+K]+	272.87149	145.3
[M+H-H2O]+	216.90559	142.6
[M+HCOO]-	278.90653	156.4
[M+CH3COO]-	292.92218	157.0
[M+Na-2H]-	254.88300	149.6
[M]+	233.90778	162.6
[M]-	233.90888	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe