CID 25248730

933753-12-9

Structural Information

Molecular Formula

C₅H₈N₄O₂

SMILES

C(CC(=O)O)C1=NC(=NN1)N

InChI

InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)

InChIKey

AKCLMRLUECNBLP-UHFFFAOYSA-N

Compound name

3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.06473 Da
Monoisotopic Mass: -0.6
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]+	157.07201	131.3
[M+Na]+	179.05395	139.6
[M+NH4]+	174.09855	136.2
[M+K]+	195.02789	138.9
[M-H]-	155.05745	128.7
[M+Na-2H]-	177.03940	134.0
[M]+	156.06418	131.0
[M]-	156.06528	131.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.