CID 87417918

2418703-94-1

Structural Information

Molecular Formula

C₇H₄BrNO₃

SMILES

C1=CC(=NC=C1C(=O)C(=O)O)Br

InChI

InChI=1S/C7H4BrNO3/c8-5-2-1-4(3-9-5)6(10)7(11)12/h1-3H,(H,11,12)

InChIKey

UOCIQQTVUDPUFQ-UHFFFAOYSA-N

Compound name

2-(6-bromopyridin-3-yl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 228.93745 Da
Monoisotopic Mass: 1.3
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]+	229.94473	135.9
[M+Na]+	251.92667	138.4
[M+NH4]+	246.97127	139.2
[M+K]+	267.90061	140.5
[M-H]-	227.93017	134.3
[M+Na-2H]-	249.91212	138.5
[M]+	228.93690	134.4
[M]-	228.93800	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe