CID 129975

123457-83-0

Structural Information

Molecular Formula

C₁₁H₆N₂O₃

SMILES

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

InChI

InChI=1S/C11H6N2O3/c14-7-12-8-1-3-9(4-2-8)13-10(15)5-6-11(13)16/h1-6H

InChIKey

OJQSISYVGFJJBY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3684
Patents: 214.03784 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]+	215.04512	144.9
[M+Na]+	237.02706	157.4
[M+NH4]+	232.07166	151.8
[M+K]+	253.00100	153.0
[M-H]-	213.03056	147.5
[M+Na-2H]-	235.01251	151.9
[M]+	214.03729	147.1
[M]-	214.03839	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe