CID 605763

3,5-dichloroisonicotinic acid

Structural Information

Molecular Formula

C₆H₃Cl₂NO₂

SMILES

C1=C(C(=C(C=N1)Cl)C(=O)O)Cl

InChI

InChI=1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)

InChIKey

BUQPTOSHKHYHHB-UHFFFAOYSA-N

Compound name

3,5-dichloropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 781
Patents: 190.95409 Da
Monoisotopic Mass: 1.6
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]+	191.96137	131.4
[M+Na]+	213.94331	146.0
[M+NH4]+	208.98791	139.7
[M+K]+	229.91725	139.8
[M-H]-	189.94681	132.0
[M+Na-2H]-	211.92876	138.2
[M]+	190.95354	134.2
[M]-	190.95464	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe