CID 135414358

Chembl382395

Structural Information

Molecular Formula
C6H6N2O6S
SMILES
CS(=O)(=O)C1=NC(=C(C(=O)N1)O)C(=O)O
InChI
InChI=1S/C6H6N2O6S/c1-15(13,14)6-7-2(5(11)12)3(9)4(10)8-6/h9H,1H3,(H,11,12)(H,7,8,10)
InChIKey
LUAOZIKZJURSGY-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methylsulfonyl-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.99466 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.00194 143.3
[M+Na]+ 256.98388 153.4
[M-H]- 232.98738 141.5
[M+NH4]+ 252.02848 156.8
[M+K]+ 272.95782 149.9
[M+H-H2O]+ 216.99192 137.7
[M+HCOO]- 278.99286 155.7
[M+CH3COO]- 293.00851 178.7
[M+Na-2H]- 254.96933 146.4
[M]+ 233.99411 145.3
[M]- 233.99521 145.3
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

No patent data available for this compound.