CID 301319

1171594-48-1

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

C1=CC(=CN=C1)CNCC(=O)O

InChI

InChI=1S/C8H10N2O2/c11-8(12)6-10-5-7-2-1-3-9-4-7/h1-4,10H,5-6H2,(H,11,12)

InChIKey

FCJPXSDDZZUPQJ-UHFFFAOYSA-N

Compound name

2-(pyridin-3-ylmethylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 166.07423 Da
Monoisotopic Mass: -2.3
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]+	167.08151	133.6
[M+Na]+	189.06345	140.1
[M-H]-	165.06695	134.4
[M+NH4]+	184.10805	151.6
[M+K]+	205.03739	138.2
[M+H-H2O]+	149.07149	126.8
[M+HCOO]-	211.07243	156.4
[M+CH3COO]-	225.08808	177.2
[M+Na-2H]-	187.04890	141.1
[M]+	166.07368	132.6
[M]-	166.07478	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe