CID 817972

3-bromoisonicotinic acid

Structural Information

Molecular Formula

C₆H₄BrNO₂

SMILES

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

InChI

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

InChIKey

AVXWWBFBRTXBRM-UHFFFAOYSA-N

Compound name

3-bromopyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1283
Patents: 200.94254 Da
Monoisotopic Mass: 1.1
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	130.8
[M+Na]+	223.93176	134.2
[M+NH4]+	218.97636	135.0
[M+K]+	239.90570	135.3
[M-H]-	199.93526	130.1
[M+Na-2H]-	221.91721	134.4
[M]+	200.94199	129.7
[M]-	200.94309	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe