CID 21901092

1h-pyrrole-2,3-dione

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C1=O

InChI

InChI=1S/C4H3NO2/c6-3-1-2-5-4(3)7/h1-2H,(H,5,6,7)

InChIKey

WIFCKLPZYYALGY-UHFFFAOYSA-N

Compound name

1H-pyrrole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1561
Patents: 97.01638 Da
Monoisotopic Mass: -0.7
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]+	98.023656	113.4
[M+Na]+	120.005598	122.9
[M-H]-	96.009104	114.8
[M+NH4]+	115.050203	136.5
[M+K]+	135.979538	121.5
[M+H-H2O]+	80.013640	108.4
[M+HCOO]-	142.014581	136.9
[M+CH3COO]-	156.030231	159.9
[M+Na-2H]-	117.991046	119.8
[M]+	97.01583142	111.2
[M]-	97.01692858	111.2

Literature stripe

literature stripe

Patent stripe

patents stripe