CID 238932

6-bromonicotinic acid

Structural Information

Molecular Formula

C₆H₄BrNO₂

SMILES

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

InChI

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

InChIKey

JDJBRMNTXORYEN-UHFFFAOYSA-N

Compound name

6-bromopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1224
Patents: 200.94254 Da
Monoisotopic Mass: 2.7
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]+	201.949816	129.3
[M+Na]+	223.931758	141.4
[M-H]-	199.935264	133.5
[M+NH4]+	218.976363	150.1
[M+K]+	239.905698	131.0
[M+H-H2O]+	183.939800	129.5
[M+HCOO]-	245.940741	149.3
[M+CH3COO]-	259.956391	178.2
[M+Na-2H]-	221.917206	137.8
[M]+	200.94199142	147.3
[M]-	200.94308858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe