CID 12180889

4-cyanonicotinic acid

Structural Information

Molecular Formula

C₇H₄N₂O₂

SMILES

C1=CN=CC(=C1C#N)C(=O)O

InChI

InChI=1S/C7H4N2O2/c8-3-5-1-2-9-4-6(5)7(10)11/h1-2,4H,(H,10,11)

InChIKey

JAKDLDWUKSYREG-UHFFFAOYSA-N

Compound name

4-cyanopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 148.02728 Da
Monoisotopic Mass: 0.1
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]+	149.03456	130.2
[M+Na]+	171.01650	142.0
[M+NH4]+	166.06110	134.2
[M+K]+	186.99044	134.1
[M-H]-	147.02000	123.4
[M+Na-2H]-	169.00195	133.9
[M]+	148.02673	129.0
[M]-	148.02783	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe