CID 54727893

Chembl366051

Structural Information

Molecular Formula
C10H8N2O4S
SMILES
CN1C(=NC(=C(C1=O)O)C(=O)O)C2=CC=CS2
InChI
InChI=1S/C10H8N2O4S/c1-12-8(5-3-2-4-17-5)11-6(10(15)16)7(13)9(12)14/h2-4,13H,1H3,(H,15,16)
InChIKey
CWHZCSASLVDDDM-UHFFFAOYSA-N
Compound name
5-hydroxy-1-methyl-6-oxo-2-thiophen-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

252.02048 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02776 151.1
[M+Na]+ 275.00970 162.2
[M-H]- 251.01320 154.4
[M+NH4]+ 270.05430 167.0
[M+K]+ 290.98364 158.1
[M+H-H2O]+ 235.01774 144.7
[M+HCOO]- 297.01868 167.1
[M+CH3COO]- 311.03433 186.5
[M+Na-2H]- 272.99515 151.0
[M]+ 252.01993 154.5
[M]- 252.02103 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.