CID 432653

1-(4-bromophenyl)butane-1,3-dione

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

CC(=O)CC(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C10H9BrO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3

InChIKey

GIKXMINIUUFRFD-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
Patents: 239.97859 Da
Monoisotopic Mass: 2.3
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]+	240.98587	140.3
[M+Na]+	262.96781	143.4
[M+NH4]+	258.01241	144.7
[M+K]+	278.94175	144.0
[M-H]-	238.97131	140.3
[M+Na-2H]-	260.95326	143.6
[M]+	239.97804	139.5
[M]-	239.97914	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe