CID 4604

Oxonic acid

Structural Information

Molecular Formula

C₄H₃N₃O₄

SMILES

C1(=NC(=O)NC(=O)N1)C(=O)O

InChI

InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

InChIKey

RYYCJUAHISIHTL-UHFFFAOYSA-N

Compound name

4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3834
References: 7956
Patents: 157.01236 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]+	158.01964	126.5
[M+Na]+	180.00158	137.0
[M-H]-	156.00508	123.1
[M+NH4]+	175.04618	141.3
[M+K]+	195.97552	133.7
[M+H-H2O]+	140.00962	119.8
[M+HCOO]-	202.01056	144.5
[M+CH3COO]-	216.02621	166.3
[M+Na-2H]-	177.98703	133.0
[M]+	157.01181	124.2
[M]-	157.01291	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe