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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.00261 136.0
[M+Na]+ 214.98455 145.6
[M-H]- 190.98805 133.7
[M+NH4]+ 210.02915 151.6
[M+K]+ 230.95849 142.9
[M+H-H2O]+ 174.99259 129.8
[M+HCOO]- 236.99353 150.2
[M+CH3COO]- 251.00918 173.1
[M+Na-2H]- 212.97000 139.0
[M]+ 191.99478 135.3
[M]- 191.99588 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe