CID 155822757

Methyl 3-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂NO₂

SMILES

COC(=O)C1(CCNC1)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H13Cl2NO2/c1-17-11(16)12(4-5-15-7-12)8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3

InChIKey

XBYLLSXBKXWFPO-UHFFFAOYSA-N

Compound name

methyl 3-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 273.03235 Da
Monoisotopic Mass: 2.5
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]+	274.039626	157.3
[M+Na]+	296.021568	166.1
[M-H]-	272.025074	160.7
[M+NH4]+	291.066173	176.5
[M+K]+	311.995508	160.1
[M+H-H2O]+	256.029610	152.1
[M+HCOO]-	318.030551	167.4
[M+CH3COO]-	332.046201	190.2
[M+Na-2H]-	294.007016	158.8
[M]+	273.03180142	157.7
[M]-	273.03289858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.