CID 122469

29753-26-2

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC(=CC=C1N)N2C(=O)C=CC2=O

InChI

InChI=1S/C10H8N2O2/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(12)14/h1-6H,11H2

InChIKey

XOPCHXSYQHXLHJ-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 563
Patents: 188.05858 Da
Monoisotopic Mass: 0.4
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]+	189.065856	136.9
[M+Na]+	211.047798	146.6
[M-H]-	187.051304	142.9
[M+NH4]+	206.092403	156.8
[M+K]+	227.021738	143.4
[M+H-H2O]+	171.055840	130.1
[M+HCOO]-	233.056781	162.0
[M+CH3COO]-	247.072431	182.9
[M+Na-2H]-	209.033246	141.0
[M]+	188.05803142	135.4
[M]-	188.05912858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe