CID 2802539

5-bromo-3-pyridylacetic acid

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

C1=C(C=NC=C1Br)CC(=O)O

InChI

InChI=1S/C7H6BrNO2/c8-6-1-5(2-7(10)11)3-9-4-6/h1,3-4H,2H2,(H,10,11)

InChIKey

UETIDNDXXGCJCE-UHFFFAOYSA-N

Compound name

2-(5-bromopyridin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 436
Patents: 214.95819 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]+	215.96547	135.3
[M+Na]+	237.94741	138.5
[M+NH4]+	232.99201	139.4
[M+K]+	253.92135	139.4
[M-H]-	213.95091	134.6
[M+Na-2H]-	235.93286	138.6
[M]+	214.95764	134.2
[M]-	214.95874	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe