CID 1810180

28711-29-7

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

C1=NN(C=N1)CC(=O)O

InChI

InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)

InChIKey

RXDBSQXFIWBJSR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 213
Patents: 127.03818 Da
Monoisotopic Mass: -0.3
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]+	128.04546	123.4
[M+Na]+	150.02740	133.7
[M+NH4]+	145.07200	129.6
[M+K]+	166.00134	132.0
[M-H]-	126.03090	121.3
[M+Na-2H]-	148.01285	128.0
[M]+	127.03763	123.8
[M]-	127.03873	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe