CID 139026647

Schembl22775018

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₂

SMILES

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

InChI

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

InChIKey

WCUYLOXGJIHWSY-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(2-bromopyridin-4-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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]+	259.00768	147.1
[M+Na]+	280.98962	148.8
[M+NH4]+	276.03422	150.5
[M+K]+	296.96356	150.2
[M-H]-	256.99312	146.6
[M+Na-2H]-	278.97507	149.4
[M]+	257.99985	145.8
[M]-	258.00095	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe