CID 135413392

4538-16-3

Structural Information

Molecular Formula

C₃H₃N₃O₃

SMILES

C1(=NNC(=O)N1)C(=O)O

InChI

InChI=1S/C3H3N3O3/c7-2(8)1-4-3(9)6-5-1/h(H,7,8)(H2,4,5,6,9)

InChIKey

KNSPHEMRHVERJM-UHFFFAOYSA-N

Compound name

5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 129.01744 Da
Monoisotopic Mass: -0.8
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]+	130.02472	121.5
[M+Na]+	152.00666	131.1
[M-H]-	128.01016	117.9
[M+NH4]+	147.05126	139.0
[M+K]+	167.98060	128.7
[M+H-H2O]+	112.01470	115.0
[M+HCOO]-	174.01564	140.2
[M+CH3COO]-	188.03129	160.5
[M+Na-2H]-	149.99211	126.7
[M]+	129.01689	118.4
[M]-	129.01799	118.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe