CID 15157505

142470-06-2

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₂

SMILES

C1CC(N(C1)C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H12ClNO2/c12-8-3-5-9(6-4-8)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)

InChIKey

FQEIGKACEFDJKI-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 225.05565 Da
Monoisotopic Mass: 2.8
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]+	226.062926	147.9
[M+Na]+	248.044868	155.8
[M-H]-	224.048374	151.9
[M+NH4]+	243.089473	166.6
[M+K]+	264.018808	151.3
[M+H-H2O]+	208.052910	141.7
[M+HCOO]-	270.053851	163.4
[M+CH3COO]-	284.069501	183.8
[M+Na-2H]-	246.030316	149.4
[M]+	225.05510142	146.8
[M]-	225.05619858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe