CID 12535315

73112-09-1

Structural Information

Molecular Formula

C₇H₄N₂O₂

SMILES

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

InChI

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

InChIKey

XKTPVUNCEFBYHP-UHFFFAOYSA-N

Compound name

2-cyanopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 148.02728 Da
Monoisotopic Mass: 0.4
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	128.6
[M+Na]+	171.01650	138.9
[M-H]-	147.02000	129.6
[M+NH4]+	166.06110	145.7
[M+K]+	186.99044	136.7
[M+H-H2O]+	131.02454	115.9
[M+HCOO]-	193.02548	147.1
[M+CH3COO]-	207.04113	184.9
[M+Na-2H]-	169.00195	134.9
[M]+	148.02673	123.1
[M]-	148.02783	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe