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-cyano-3-pyridinyl)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]+	163.050196	132.6
[M+Na]+	185.032138	142.5
[M-H]-	161.035644	133.4
[M+NH4]+	180.076743	149.2
[M+K]+	201.006078	140.0
[M+H-H2O]+	145.040180	119.7
[M+HCOO]-	207.041121	150.8
[M+CH3COO]-	221.056771	187.6
[M+Na-2H]-	183.017586	138.4
[M]+	162.04237142	127.4
[M]-	162.04346858	127.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.