CID 99767

Benzyl l-prolinate hcl

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C1CC(NC1)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2

InChIKey

VVCLBQFBKZQOAF-UHFFFAOYSA-N

Compound name

benzyl pyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 705
Patents: 205.11028 Da
Monoisotopic Mass: 1.7
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]+	206.11756	146.6
[M+Na]+	228.09950	151.5
[M-H]-	204.10300	149.8
[M+NH4]+	223.14410	164.7
[M+K]+	244.07344	148.6
[M+H-H2O]+	188.10754	139.2
[M+HCOO]-	250.10848	166.4
[M+CH3COO]-	264.12413	180.0
[M+Na-2H]-	226.08495	149.5
[M]+	205.10973	142.9
[M]-	205.11083	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe