CID 79018226

1261775-99-8

Structural Information

Molecular Formula

C₈H₅Br₂ClO

SMILES

C1=CC(=C(C=C1Br)C(=O)CBr)Cl

InChI

InChI=1S/C8H5Br2ClO/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2

InChIKey

CPYOJYNOGRYUIQ-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-bromo-2-chlorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 309.83957 Da
Monoisotopic Mass: 3.7
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]+	310.84685	140.3
[M+Na]+	332.82879	153.0
[M-H]-	308.83229	147.4
[M+NH4]+	327.87339	160.1
[M+K]+	348.80273	136.0
[M+H-H2O]+	292.83683	149.4
[M+HCOO]-	354.83777	153.1
[M+CH3COO]-	368.85342	203.8
[M+Na-2H]-	330.81424	147.0
[M]+	309.83902	175.9
[M]-	309.84012	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe