CID 72941918

Phenoxyethyl pca

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

C1CC(=O)N[C@@H]1C(=O)OCCOC2=CC=CC=C2

InChI

InChI=1S/C13H15NO4/c15-12-7-6-11(14-12)13(16)18-9-8-17-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1

InChIKey

IBJOBFSVAQOVRA-NSHDSACASA-N

Compound name

2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 249.10011 Da
Monoisotopic Mass: 1.2
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]+	250.107386	155.3
[M+Na]+	272.089328	160.6
[M-H]-	248.092834	158.7
[M+NH4]+	267.133933	171.5
[M+K]+	288.063268	158.1
[M+H-H2O]+	232.097370	147.6
[M+HCOO]-	294.098311	175.3
[M+CH3COO]-	308.113961	187.5
[M+Na-2H]-	270.074776	157.1
[M]+	249.09956142	154.5
[M]-	249.10065858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe