CID 139596019

Triadimenol metabolite p03

Structural Information

Molecular Formula

C₄H₃N₃O₃

SMILES

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

InChI

InChI=1S/C4H3N3O3/c8-3(4(9)10)7-2-5-1-6-7/h1-2H,(H,9,10)

InChIKey

MBDQRMSWTAKZJB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1
Patents: 141.01744 Da
Monoisotopic Mass: -0.2
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]+	142.024716	124.4
[M+Na]+	164.006658	133.4
[M-H]-	140.010164	123.2
[M+NH4]+	159.051263	142.7
[M+K]+	179.980598	133.2
[M+H-H2O]+	124.014700	117.2
[M+HCOO]-	186.015641	145.0
[M+CH3COO]-	200.031291	166.7
[M+Na-2H]-	161.992106	129.8
[M]+	141.01689142	124.3
[M]-	141.01798858	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe