CID 155943601

2613384-86-2

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₂

SMILES

COC(=O)C(CC1=NC(=CC=C1)Br)N

InChI

InChI=1S/C9H11BrN2O2/c1-14-9(13)7(11)5-6-3-2-4-8(10)12-6/h2-4,7H,5,11H2,1H3

InChIKey

PGHIQNXEYGLRCO-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(6-bromo-2-pyridinyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.0004 Da
Monoisotopic Mass: 1.2
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]+	259.007676	147.6
[M+Na]+	280.989618	157.7
[M-H]-	256.993124	152.0
[M+NH4]+	276.034223	166.2
[M+K]+	296.963558	147.2
[M+H-H2O]+	240.997660	146.1
[M+HCOO]-	302.998601	167.4
[M+CH3COO]-	317.014251	193.3
[M+Na-2H]-	278.975066	152.9
[M]+	257.99985142	165.9
[M]-	258.00094858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.