CID 2782785

2-bromo-3'-chloro-4'-fluoroacetophenone

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(=O)CBr)Cl)F

InChI

InChI=1S/C8H5BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3H,4H2

InChIKey

JOCPGHGWUUBURW-UHFFFAOYSA-N

Compound name

2-bromo-1-(3-chloro-4-fluorophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 249.91963 Da
Monoisotopic Mass: 3.2
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]+	250.92691	139.3
[M+Na]+	272.90885	153.1
[M-H]-	248.91235	144.9
[M+NH4]+	267.95345	161.4
[M+K]+	288.88279	140.3
[M+H-H2O]+	232.91689	140.0
[M+HCOO]-	294.91783	155.8
[M+CH3COO]-	308.93348	189.2
[M+Na-2H]-	270.89430	145.6
[M]+	249.91908	159.0
[M]-	249.92018	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe