CID 3013042

Chembl361908

Structural Information

Molecular Formula
C10H9N3O5S2
SMILES
CS(=O)(=O)NC1=NC(=NC(=C1O)C(=O)O)C2=CC=CS2
InChI
InChI=1S/C10H9N3O5S2/c1-20(17,18)13-9-7(14)6(10(15)16)11-8(12-9)5-3-2-4-19-5/h2-4,14H,1H3,(H,15,16)(H,11,12,13)
InChIKey
QHSKVENTQHKWKM-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(methanesulfonamido)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.99835 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.00563 166.1
[M+Na]+ 337.98757 175.1
[M-H]- 313.99107 168.4
[M+NH4]+ 333.03217 178.6
[M+K]+ 353.96151 169.8
[M+H-H2O]+ 297.99561 159.8
[M+HCOO]- 359.99655 176.2
[M+CH3COO]- 374.01220 196.9
[M+Na-2H]- 335.97302 167.3
[M]+ 314.99780 169.1
[M]- 314.99890 169.1
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.