CID 89928116

Chembl3219242

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

COC1=C(C=C(C=C1)/C=C/2\CC(=O)NC2=O)O

InChI

InChI=1S/C12H11NO4/c1-17-10-3-2-7(5-9(10)14)4-8-6-11(15)13-12(8)16/h2-5,14H,6H2,1H3,(H,13,15,16)/b8-4+

InChIKey

NXKPYDPDZWALNH-XBXARRHUSA-N

Compound name

(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]pyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 233.0688 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]+	234.076076	149.0
[M+Na]+	256.058018	157.8
[M-H]-	232.061524	152.4
[M+NH4]+	251.102623	166.2
[M+K]+	272.031958	153.5
[M+H-H2O]+	216.066060	142.7
[M+HCOO]-	278.067001	169.0
[M+CH3COO]-	292.082651	184.1
[M+Na-2H]-	254.043466	150.1
[M]+	233.06825142	147.3
[M]-	233.06934858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.