CID 90272790

1617514-90-5

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₂

SMILES

CCOC(=O)CC1=C(C=NC=C1N)Br

InChI

InChI=1S/C9H11BrN2O2/c1-2-14-9(13)3-6-7(10)4-12-5-8(6)11/h4-5H,2-3,11H2,1H3

InChIKey

NNXOBYXIYCUNNK-UHFFFAOYSA-N

Compound name

ethyl 2-(3-amino-5-bromopyridin-4-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.0004 Da
Monoisotopic Mass: 1.0
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]+	259.00768	146.7
[M+Na]+	280.98962	157.9
[M-H]-	256.99312	151.4
[M+NH4]+	276.03422	165.6
[M+K]+	296.96356	146.9
[M+H-H2O]+	240.99766	145.3
[M+HCOO]-	302.99860	167.4
[M+CH3COO]-	317.01425	193.6
[M+Na-2H]-	278.97507	152.5
[M]+	257.99985	165.9
[M]-	258.00095	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe