CID 53485252

491588-98-8

Structural Information

Molecular Formula

C₆H₃BrINO₂

SMILES

C1=C(C(=C(C=N1)Br)I)C(=O)O

InChI

InChI=1S/C6H3BrINO2/c7-4-2-9-1-3(5(4)8)6(10)11/h1-2H,(H,10,11)

InChIKey

DDILUXVGWWORKX-UHFFFAOYSA-N

Compound name

5-bromo-4-iodopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 326.8392 Da
Monoisotopic Mass: 1.7
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]+	327.84648	142.2
[M+Na]+	349.82842	147.9
[M-H]-	325.83192	139.9
[M+NH4]+	344.87302	157.7
[M+K]+	365.80236	143.1
[M+H-H2O]+	309.83646	138.6
[M+HCOO]-	371.83740	157.2
[M+CH3COO]-	385.85305	190.2
[M+Na-2H]-	347.81387	138.1
[M]+	326.83865	157.1
[M]-	326.83975	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe