CID 139597511

Triadimenol metabolite p07

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

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

InChI

InChI=1S/C5H5N3O4/c9-3(5(11)12)4(10)8-2-6-1-7-8/h1-2,4,10H,(H,11,12)

InChIKey

VQEWSDXRNRKTNU-UHFFFAOYSA-N

Compound name

3-hydroxy-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: 171.028 Da
Monoisotopic Mass: -1.0
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]+	172.03528	131.6
[M+Na]+	194.01722	139.2
[M-H]-	170.02072	129.0
[M+NH4]+	189.06182	147.6
[M+K]+	209.99116	138.8
[M+H-H2O]+	154.02526	124.3
[M+HCOO]-	216.02620	149.5
[M+CH3COO]-	230.04185	171.7
[M+Na-2H]-	192.00267	134.9
[M]+	171.02745	130.9
[M]-	171.02855	130.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.