CID 21423029

40125-50-6

Structural Information

Molecular Formula

C₈H₄Br₂O₂

SMILES

C1=CC2=C(C=C1Br)C(=O)OC2Br

InChI

InChI=1S/C8H4Br2O2/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7H

InChIKey

CHJNGDOXAZNOPL-UHFFFAOYSA-N

Compound name

3,6-dibromo-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 289.8578 Da
Monoisotopic Mass: 2.7
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]+	290.86508	141.8
[M+Na]+	312.84702	154.4
[M-H]-	288.85052	150.3
[M+NH4]+	307.89162	162.8
[M+K]+	328.82096	140.9
[M+H-H2O]+	272.85506	151.0
[M+HCOO]-	334.85600	157.8
[M+CH3COO]-	348.87165	200.9
[M+Na-2H]-	310.83247	149.2
[M]+	289.85725	176.9
[M]-	289.85835	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe