CID 3013041

Chembl181491

Structural Information

Molecular Formula
C10H8N2O5S2
SMILES
CS(=O)(=O)C1=NC(=NC(=C1O)C(=O)O)C2=CC=CS2
InChI
InChI=1S/C10H8N2O5S2/c1-19(16,17)9-7(13)6(10(14)15)11-8(12-9)5-3-2-4-18-5/h2-4,13H,1H3,(H,14,15)
InChIKey
BQPTVRMWMWSCAH-UHFFFAOYSA-N
Compound name
5-hydroxy-6-methylsulfonyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.98746 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99474 162.9
[M+Na]+ 322.97668 173.1
[M-H]- 298.98018 165.5
[M+NH4]+ 318.02128 176.5
[M+K]+ 338.95062 168.0
[M+H-H2O]+ 282.98472 157.2
[M+HCOO]- 344.98566 172.2
[M+CH3COO]- 359.00131 191.8
[M+Na-2H]- 320.96213 163.1
[M]+ 299.98691 166.8
[M]- 299.98801 166.8
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.