CID 44890920

886363-83-3

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₂

SMILES

C1CN(CC1C(=O)O)C(CN)C2=CC=CC=C2Cl

InChI

InChI=1S/C13H17ClN2O2/c14-11-4-2-1-3-10(11)12(7-15)16-6-5-9(8-16)13(17)18/h1-4,9,12H,5-8,15H2,(H,17,18)

InChIKey

YTGVQIOLIBQSHG-UHFFFAOYSA-N

Compound name

1-[2-amino-1-(2-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.09787 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]+	269.105146	161.5
[M+Na]+	291.087088	167.3
[M-H]-	267.090594	164.7
[M+NH4]+	286.131693	177.7
[M+K]+	307.061028	162.5
[M+H-H2O]+	251.095130	154.8
[M+HCOO]-	313.096071	175.8
[M+CH3COO]-	327.111721	195.1
[M+Na-2H]-	289.072536	160.3
[M]+	268.09732142	158.9
[M]-	268.09841858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.