CID 54702981

77529-44-3

Structural Information

Molecular Formula

C₁₆H₁₁NO₄

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)OC3=C(C(=O)NC3=O)O

InChI

InChI=1S/C16H11NO4/c18-13-14(16(20)17-15(13)19)21-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,17,18,19,20)

InChIKey

QBPIOKMFCOJDKR-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(4-phenylphenoxy)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 281.06882 Da
Monoisotopic Mass: 2.5
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]+	282.076096	160.8
[M+Na]+	304.058038	169.7
[M-H]-	280.061544	167.7
[M+NH4]+	299.102643	175.5
[M+K]+	320.031978	164.5
[M+H-H2O]+	264.066080	152.9
[M+HCOO]-	326.067021	182.1
[M+CH3COO]-	340.082671	193.4
[M+Na-2H]-	302.043486	163.0
[M]+	281.06827142	160.1
[M]-	281.06936858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe