CID 79002393

2-(5-cyanopyridin-3-yl)acetic acid

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

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

InChI

InChI=1S/C8H6N2O2/c9-3-7-1-6(2-8(11)12)4-10-5-7/h1,4-5H,2H2,(H,11,12)

InChIKey

ULWWGVLOKJHIAH-UHFFFAOYSA-N

Compound name

2-(5-cyanopyridin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.04292 Da
Monoisotopic Mass: 0.0
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]+	163.05020	134.3
[M+Na]+	185.03214	145.9
[M+NH4]+	180.07674	138.1
[M+K]+	201.00608	137.7
[M-H]-	161.03564	127.5
[M+Na-2H]-	183.01759	137.7
[M]+	162.04237	133.0
[M]-	162.04347	133.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.