CID 45358536

78967-81-4

Structural Information

Molecular Formula

C₁₀H₉BrCl₂O

SMILES

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

InChI

InChI=1S/C10H9BrCl2O/c1-2-8(11)10(14)7-4-3-6(12)5-9(7)13/h3-5,8H,2H2,1H3

InChIKey

YEPIPJCUGIAQRW-UHFFFAOYSA-N

Compound name

2-bromo-1-(2,4-dichlorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 293.9214 Da
Monoisotopic Mass: 4.6
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]+	294.92868	149.2
[M+Na]+	316.91062	162.5
[M-H]-	292.91412	155.2
[M+NH4]+	311.95522	170.1
[M+K]+	332.88456	148.6
[M+H-H2O]+	276.91866	151.3
[M+HCOO]-	338.91960	160.4
[M+CH3COO]-	352.93525	197.4
[M+Na-2H]-	314.89607	153.4
[M]+	293.92085	170.9
[M]-	293.92195	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe