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

literature stripe

Patent stripe

patents stripe