CID 15628904

112749-49-2

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

C1=CC=C(C=C1)CN2C(=O)C=C(C2=O)Br

InChI

InChI=1S/C11H8BrNO2/c12-9-6-10(14)13(11(9)15)7-8-4-2-1-3-5-8/h1-6H,7H2

InChIKey

LLBVECSKMXUDOT-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromopyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 264.97385 Da
Monoisotopic Mass: 1.9
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]+	265.98113	152.7
[M+Na]+	287.96307	156.5
[M+NH4]+	283.00767	157.1
[M+K]+	303.93701	157.4
[M-H]-	263.96657	153.8
[M+Na-2H]-	285.94852	156.2
[M]+	264.97330	152.3
[M]-	264.97440	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe