CID 108475

Phenethyl 5-oxoprolinate

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

C1CC(=O)NC1C(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C13H15NO3/c15-12-7-6-11(14-12)13(16)17-9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)

InChIKey

VYNNRGPBBRKNNQ-UHFFFAOYSA-N

Compound name

2-phenylethyl 5-oxopyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 233.1052 Da
Monoisotopic Mass: 1.5
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]+	234.112476	152.7
[M+Na]+	256.094418	158.2
[M-H]-	232.097924	156.1
[M+NH4]+	251.139023	169.7
[M+K]+	272.068358	155.1
[M+H-H2O]+	216.102460	145.2
[M+HCOO]-	278.103401	172.5
[M+CH3COO]-	292.119051	185.4
[M+Na-2H]-	254.079866	154.4
[M]+	233.10465142	150.5
[M]-	233.10574858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe