CID 99687

1801-20-3

Structural Information

Molecular Formula

C₁₅H₉BrO₂

SMILES

C1=CC=C(C=C1)C2(C(=O)C3=CC=CC=C3C2=O)Br

InChI

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

InChIKey

GEUAEOKKYUSIJF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 299.97858 Da
Monoisotopic Mass: 3.8
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	160.0
[M+Na]+	322.967798	173.5
[M-H]-	298.971304	170.9
[M+NH4]+	318.012403	183.6
[M+K]+	338.941738	161.5
[M+H-H2O]+	282.975840	160.6
[M+HCOO]-	344.976781	181.6
[M+CH3COO]-	358.992431	175.5
[M+Na-2H]-	320.953246	166.5
[M]+	299.97803142	179.2
[M]-	299.97912858	179.2

Literature stripe

literature stripe

Patent stripe

patents stripe