CID 114571

Acetoxyphenurone

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₄

SMILES

CC(=O)OC(C1=CC=CC=C1)C(=O)NC(=O)N

InChI

InChI=1S/C11H12N2O4/c1-7(14)17-9(10(15)13-11(12)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H3,12,13,15,16)

InChIKey

MDVVMENOOOZBJG-UHFFFAOYSA-N

Compound name

[2-(carbamoylamino)-2-oxo-1-phenylethyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 236.07971 Da
Monoisotopic Mass: 0.9
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]+	237.086986	152.0
[M+Na]+	259.068928	156.5
[M-H]-	235.072434	154.9
[M+NH4]+	254.113533	168.1
[M+K]+	275.042868	156.2
[M+H-H2O]+	219.076970	144.9
[M+HCOO]-	281.077911	174.8
[M+CH3COO]-	295.093561	194.0
[M+Na-2H]-	257.054376	153.7
[M]+	236.07916142	150.9
[M]-	236.08025858	150.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.