CID 19843468

21724-96-9

Structural Information

Molecular Formula

C₁₀H₆BrNO₂

SMILES

C1=CC(=CC=C1C2=CC(=O)NC2=O)Br

InChI

InChI=1S/C10H6BrNO2/c11-7-3-1-6(2-4-7)8-5-9(13)12-10(8)14/h1-5H,(H,12,13,14)

InChIKey

YDIFCLVEBRJPOA-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 250.95819 Da
Monoisotopic Mass: 1.6
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]+	251.96547	144.9
[M+Na]+	273.94741	157.9
[M-H]-	249.95091	152.4
[M+NH4]+	268.99201	165.8
[M+K]+	289.92135	145.9
[M+H-H2O]+	233.95545	144.9
[M+HCOO]-	295.95639	165.7
[M+CH3COO]-	309.97204	186.4
[M+Na-2H]-	271.93286	150.1
[M]+	250.95764	162.0
[M]-	250.95874	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe