CID 45080612

313963-93-8

Structural Information

Molecular Formula

C₃H₄N₄O₄S

SMILES

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

InChI

InChI=1S/C3H4N4O4S/c4-12(10,11)3-5-1(2(8)9)6-7-3/h(H,8,9)(H2,4,10,11)(H,5,6,7)

InChIKey

PUVBGNSTTRODNJ-UHFFFAOYSA-N

Compound name

5-sulfamoyl-1H-1,2,4-triazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1
Patents: 191.99533 Da
Monoisotopic Mass: -1.3
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]+	193.002606	136.0
[M+Na]+	214.984548	145.6
[M-H]-	190.988054	133.7
[M+NH4]+	210.029153	151.6
[M+K]+	230.958488	142.9
[M+H-H2O]+	174.992590	129.8
[M+HCOO]-	236.993531	150.2
[M+CH3COO]-	251.009181	173.1
[M+Na-2H]-	212.969996	139.0
[M]+	191.99478142	135.3
[M]-	191.99587858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe