CID 95063

5434-47-9

Structural Information

Molecular Formula

C₈H₆Br₂O₂

SMILES

C1OC2=C(O1)C=C(C(=C2)CBr)Br

InChI

InChI=1S/C8H6Br2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2

InChIKey

FDCXAYVCUJDBJU-UHFFFAOYSA-N

Compound name

5-bromo-6-(bromomethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 63
Patents: 291.87344 Da
Monoisotopic Mass: 3.0
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]+	292.88072	145.0
[M+Na]+	314.86266	156.8
[M-H]-	290.86616	153.7
[M+NH4]+	309.90726	164.8
[M+K]+	330.83660	144.5
[M+H-H2O]+	274.87070	154.2
[M+HCOO]-	336.87164	160.1
[M+CH3COO]-	350.88729	159.9
[M+Na-2H]-	312.84811	153.2
[M]+	291.87289	180.8
[M]-	291.87399	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe