CID 114549

Einecs 237-026-9

Structural Information

Molecular Formula

C₁₂H₁₁NO₅

SMILES

C1=CC=C(C=C1)COC(=O)CC2C(=O)OC(=O)N2

InChI

InChI=1S/C12H11NO5/c14-10(6-9-11(15)18-12(16)13-9)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)

InChIKey

QNIPTEJAZIWFHH-UHFFFAOYSA-N

Compound name

benzyl 2-(2,5-dioxo-1,3-oxazolidin-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 82
Patents: 249.06372 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]+	250.070996	151.8
[M+Na]+	272.052938	158.9
[M-H]-	248.056444	156.5
[M+NH4]+	267.097543	167.0
[M+K]+	288.026878	157.5
[M+H-H2O]+	232.060980	144.8
[M+HCOO]-	294.061921	171.7
[M+CH3COO]-	308.077571	187.3
[M+Na-2H]-	270.038386	154.5
[M]+	249.06317142	152.5
[M]-	249.06426858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe