CID 489980

Bdbm50184625

Structural Information

Molecular Formula

C₁₂H₁₁BrO₄

SMILES

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

InChI

InChI=1S/C12H11BrO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4H,5-7H2,(H,16,17)

InChIKey

YRBFUYWVPVLLBI-UHFFFAOYSA-N

Compound name

6-(2-bromophenyl)-2,4-dioxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 297.98407 Da
Monoisotopic Mass: 2.1
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]+	298.99135	156.7
[M+Na]+	320.97329	166.0
[M-H]-	296.97679	161.2
[M+NH4]+	316.01789	174.4
[M+K]+	336.94723	155.1
[M+H-H2O]+	280.98133	156.1
[M+HCOO]-	342.98227	174.6
[M+CH3COO]-	356.99792	196.6
[M+Na-2H]-	318.95874	159.5
[M]+	297.98352	176.2
[M]-	297.98462	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe