CID 68953

Isobromindione

Structural Information

Molecular Formula

C₁₅H₉BrO₂

SMILES

C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Br

InChI

InChI=1S/C15H9BrO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H

InChIKey

QFLZIWVSQDZLNW-UHFFFAOYSA-N

Compound name

5-bromo-2-phenylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 89
Patents: 299.97858 Da
Monoisotopic Mass: 3.6
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]+	300.985856	160.7
[M+Na]+	322.967798	174.0
[M-H]-	298.971304	171.6
[M+NH4]+	318.012403	182.7
[M+K]+	338.941738	161.9
[M+H-H2O]+	282.975840	161.0
[M+HCOO]-	344.976781	182.2
[M+CH3COO]-	358.992431	176.1
[M+Na-2H]-	320.953246	165.5
[M]+	299.97803142	179.8
[M]-	299.97912858	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe