CID 21881065

760952-64-5

Structural Information

Molecular Formula

C₉H₁₁NO₅

SMILES

C1=CC(=O)N(C1=O)CCOCCC(=O)O

InChI

InChI=1S/C9H11NO5/c11-7-1-2-8(12)10(7)4-6-15-5-3-9(13)14/h1-2H,3-6H2,(H,13,14)

InChIKey

YTZFUAXOTCJZHP-UHFFFAOYSA-N

Compound name

3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 149
Patents: 213.06372 Da
Monoisotopic Mass: -0.1
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]+	214.070996	142.5
[M+Na]+	236.052938	150.3
[M-H]-	212.056444	143.5
[M+NH4]+	231.097543	160.8
[M+K]+	252.026878	149.2
[M+H-H2O]+	196.060980	136.5
[M+HCOO]-	258.061921	164.1
[M+CH3COO]-	272.077571	182.7
[M+Na-2H]-	234.038386	144.6
[M]+	213.06317142	145.5
[M]-	213.06426858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe