CID 87103640

1-bromo-4-(4-iodophenyl)butan-2-one

Structural Information

Molecular Formula

C₁₀H₁₀BrIO

SMILES

C1=CC(=CC=C1CCC(=O)CBr)I

InChI

InChI=1S/C10H10BrIO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7H2

InChIKey

FZLYKKDTTIAQDR-UHFFFAOYSA-N

Compound name

1-bromo-4-(4-iodophenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 351.89597 Da
Monoisotopic Mass: 3.3
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]+	352.90325	155.7
[M+Na]+	374.88519	159.6
[M-H]-	350.88869	154.9
[M+NH4]+	369.92979	171.9
[M+K]+	390.85913	154.4
[M+H-H2O]+	334.89323	151.9
[M+HCOO]-	396.89417	171.7
[M+CH3COO]-	410.90982	198.1
[M+Na-2H]-	372.87064	150.3
[M]+	351.89542	171.4
[M]-	351.89652	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe