CID 138394751

Triazole pyruvic acid

Structural Information

Molecular Formula

C₅H₅N₃O₃

SMILES

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

InChI

InChI=1S/C5H5N3O3/c9-4(5(10)11)1-8-3-6-2-7-8/h2-3H,1H2,(H,10,11)

InChIKey

HPASHQMJHWVUCD-UHFFFAOYSA-N

Compound name

2-oxo-3-(1,2,4-triazol-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 155.0331 Da
Monoisotopic Mass: -0.4
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]+	156.040376	128.4
[M+Na]+	178.022318	136.8
[M-H]-	154.025824	127.0
[M+NH4]+	173.066923	145.9
[M+K]+	193.996258	136.3
[M+H-H2O]+	138.030360	120.9
[M+HCOO]-	200.031301	148.6
[M+CH3COO]-	214.046951	171.1
[M+Na-2H]-	176.007766	133.3
[M]+	155.03255142	128.8
[M]-	155.03364858	128.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.