CID 54702980

77529-42-1

Structural Information

Molecular Formula

C₁₆H₁₀BrNO₃

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)Br)C3=C(C(=O)NC3=O)O

InChI

InChI=1S/C16H10BrNO3/c17-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13-14(19)16(21)18-15(13)20/h1-8H,(H2,18,19,20,21)

InChIKey

WMLWRZOUOGMDNS-UHFFFAOYSA-N

Compound name

3-[4-(4-bromophenyl)phenyl]-4-hydroxypyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 342.9844 Da
Monoisotopic Mass: 3.1
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]+	343.991676	170.0
[M+Na]+	365.973618	182.2
[M-H]-	341.977124	179.3
[M+NH4]+	361.018223	186.3
[M+K]+	381.947558	168.9
[M+H-H2O]+	325.981660	168.9
[M+HCOO]-	387.982601	188.6
[M+CH3COO]-	401.998251	183.3
[M+Na-2H]-	363.959066	172.2
[M]+	342.98385142	186.9
[M]-	342.98494858	186.9

Literature stripe

literature stripe

Patent stripe

patents stripe