CID 131382838

Methyl 3-(4-bromophenyl)pyrrolidine-3-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

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

InChI

InChI=1S/C12H14BrNO2/c1-16-11(15)12(6-7-14-8-12)9-2-4-10(13)5-3-9/h2-5,14H,6-8H2,1H3

InChIKey

NBSUUYLAPIUZDI-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)pyrrolidine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 2.0
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]+	284.028056	157.5
[M+Na]+	306.009998	167.4
[M-H]-	282.013504	164.0
[M+NH4]+	301.054603	178.5
[M+K]+	321.983938	156.4
[M+H-H2O]+	266.018040	157.6
[M+HCOO]-	328.018981	175.2
[M+CH3COO]-	342.034631	190.6
[M+Na-2H]-	303.995446	161.9
[M]+	283.02023142	173.7
[M]-	283.02132858	173.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.