CID 108474

Benzyl 5-oxopyrrolidine-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1CC(=O)NC1C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)

InChIKey

NVKOCDGGRHAHOJ-UHFFFAOYSA-N

Compound name

benzyl 5-oxopyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 133
Patents: 219.08954 Da
Monoisotopic Mass: 1.1
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]+	220.096816	148.1
[M+Na]+	242.078758	154.1
[M-H]-	218.082264	151.8
[M+NH4]+	237.123363	165.7
[M+K]+	258.052698	151.2
[M+H-H2O]+	202.086800	140.9
[M+HCOO]-	264.087741	168.3
[M+CH3COO]-	278.103391	182.4
[M+Na-2H]-	240.064206	150.4
[M]+	219.08899142	145.6
[M]-	219.09008858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe