CID 222701

2-bromoisonicotinic acid

Structural Information

Molecular Formula

C₆H₄BrNO₂

SMILES

C1=CN=C(C=C1C(=O)O)Br

InChI

InChI=1S/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)

InChIKey

YBTKGKVQEXAYEM-UHFFFAOYSA-N

Compound name

2-bromopyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1012
Patents: 200.94254 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]+	201.94982	129.3
[M+Na]+	223.93176	141.4
[M-H]-	199.93526	133.5
[M+NH4]+	218.97636	150.1
[M+K]+	239.90570	131.0
[M+H-H2O]+	183.93980	129.5
[M+HCOO]-	245.94074	149.3
[M+CH3COO]-	259.95639	178.2
[M+Na-2H]-	221.91721	137.8
[M]+	200.94199	147.3
[M]-	200.94309	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe