CID 20812034

155049-60-8

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

C1=NNC(=N1)CC(=O)O

InChI

InChI=1S/C4H5N3O2/c8-4(9)1-3-5-2-6-7-3/h2H,1H2,(H,8,9)(H,5,6,7)

InChIKey

BUOSAFNJURLEMX-UHFFFAOYSA-N

Compound name

2-(1H-1,2,4-triazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 127.03818 Da
Monoisotopic Mass: -0.5
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]+	128.04546	123.9
[M+Na]+	150.02740	133.7
[M+NH4]+	145.07200	129.7
[M+K]+	166.00134	132.2
[M-H]-	126.03090	121.3
[M+Na-2H]-	148.01285	127.9
[M]+	127.03763	124.0
[M]-	127.03873	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe