CID 2774950

2-bromo-3'-chloro-4'-methylpropiophenone

Structural Information

Molecular Formula

C₁₀H₁₀BrClO

SMILES

CC1=C(C=C(C=C1)C(=O)C(C)Br)Cl

InChI

InChI=1S/C10H10BrClO/c1-6-3-4-8(5-9(6)12)10(13)7(2)11/h3-5,7H,1-2H3

InChIKey

RGMFWCVOMGKIJM-UHFFFAOYSA-N

Compound name

2-bromo-1-(3-chloro-4-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 259.96036 Da
Monoisotopic Mass: 4.5
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]+	260.96764	145.1
[M+Na]+	282.94958	157.8
[M-H]-	258.95308	151.7
[M+NH4]+	277.99418	166.8
[M+K]+	298.92352	145.3
[M+H-H2O]+	242.95762	146.4
[M+HCOO]-	304.95856	161.0
[M+CH3COO]-	318.97421	193.1
[M+Na-2H]-	280.93503	149.8
[M]+	259.95981	166.0
[M]-	259.96091	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe