CID 43803533

490027-02-6

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

C1CCN(C1)C(C2=CC=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C12H14BrNO2/c13-10-5-3-9(4-6-10)11(12(15)16)14-7-1-2-8-14/h3-6,11H,1-2,7-8H2,(H,15,16)

InChIKey

SQCJVKGBEMXJGU-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-2-pyrrolidin-1-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 0.5
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]+	284.028056	159.5
[M+Na]+	306.009998	168.1
[M-H]-	282.013504	165.7
[M+NH4]+	301.054603	178.3
[M+K]+	321.983938	157.3
[M+H-H2O]+	266.018040	158.7
[M+HCOO]-	328.018981	176.1
[M+CH3COO]-	342.034631	192.5
[M+Na-2H]-	303.995446	161.5
[M]+	283.02023142	174.6
[M]-	283.02132858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.