CID 10910670

Schembl840271

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)[C@@H]1CC[C@@H](N1)C2=CC=CC=C2

InChI

InChI=1S/C12H15NO2/c1-15-12(14)11-8-7-10(13-11)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11+/m1/s1

InChIKey

PLTYXWQEMLQCPO-MNOVXSKESA-N

Compound name

methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 47
Patents: 205.11028 Da
Monoisotopic Mass: 1.8
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	146.3
[M+Na]+	228.09950	152.1
[M-H]-	204.10300	150.0
[M+NH4]+	223.14410	164.7
[M+K]+	244.07344	149.3
[M+H-H2O]+	188.10754	139.2
[M+HCOO]-	250.10848	166.1
[M+CH3COO]-	264.12413	181.1
[M+Na-2H]-	226.08495	148.5
[M]+	205.10973	143.1
[M]-	205.11083	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe