CID 54682884

84863-94-5

Structural Information

Molecular Formula

C₁₀H₆BrNO₃

SMILES

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

InChI

InChI=1S/C10H6BrNO3/c11-6-3-1-5(2-4-6)7-8(13)10(15)12-9(7)14/h1-4H,(H2,12,13,14,15)

InChIKey

XDDDFFNYDKKBML-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 266.95312 Da
Monoisotopic Mass: 1.5
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]+	267.96040	148.0
[M+Na]+	289.94234	161.1
[M-H]-	265.94584	154.4
[M+NH4]+	284.98694	167.6
[M+K]+	305.91628	148.7
[M+H-H2O]+	249.95038	148.0
[M+HCOO]-	311.95132	167.3
[M+CH3COO]-	325.96697	187.2
[M+Na-2H]-	287.92779	152.0
[M]+	266.95257	164.9
[M]-	266.95367	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe