CID 20311383

5-(bromomethyl)-2,2-difluorobenzo[d][1,3]dioxole

Structural Information

Molecular Formula

C₈H₅BrF₂O₂

SMILES

C1=CC2=C(C=C1CBr)OC(O2)(F)F

InChI

InChI=1S/C8H5BrF2O2/c9-4-5-1-2-6-7(3-5)13-8(10,11)12-6/h1-3H,4H2

InChIKey

AJSFRSHQRVBBKB-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-2,2-difluoro-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 242
Patents: 249.9441 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]+	250.95138	153.0
[M+Na]+	272.93332	155.4
[M+NH4]+	267.97792	158.4
[M+K]+	288.90726	155.1
[M-H]-	248.93682	153.2
[M+Na-2H]-	270.91877	154.2
[M]+	249.94355	152.4
[M]-	249.94465	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe