CID 3159621

1359731-74-0

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

C1CC(N(C1)CC2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)

InChIKey

AFFQKOXRJTVUEF-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 239.0713 Da
Monoisotopic Mass: 0.2
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]+	240.078576	152.6
[M+Na]+	262.060518	160.0
[M-H]-	238.064024	156.3
[M+NH4]+	257.105123	170.6
[M+K]+	278.034458	155.2
[M+H-H2O]+	222.068560	146.2
[M+HCOO]-	284.069501	167.7
[M+CH3COO]-	298.085151	186.8
[M+Na-2H]-	260.045966	153.5
[M]+	239.07075142	151.8
[M]-	239.07184858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe