CID 22326272

2253639-56-2

Structural Information

Molecular Formula

C₈H₉BrN₂O₂

SMILES

C1=CN=C(C=C1CC(C(=O)O)N)Br

InChI

InChI=1S/C8H9BrN2O2/c9-7-4-5(1-2-11-7)3-6(10)8(12)13/h1-2,4,6H,3,10H2,(H,12,13)

InChIKey

ZXRSFYYBYBBZQH-UHFFFAOYSA-N

Compound name

2-amino-3-(2-bromopyridin-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 243.98474 Da
Monoisotopic Mass: -1.5
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]+	244.99202	143.6
[M+Na]+	266.97396	144.9
[M+NH4]+	262.01856	146.8
[M+K]+	282.94790	146.8
[M-H]-	242.97746	142.7
[M+Na-2H]-	264.95941	145.6
[M]+	243.98419	142.0
[M]-	243.98529	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe