CID 135434623

Chembl203738

Structural Information

Molecular Formula
C13H8N2O4S
SMILES
C1=CC=C2C(=C1)C=C(S2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C13H8N2O4S/c16-10-9(13(18)19)14-11(15-12(10)17)8-5-6-3-1-2-4-7(6)20-8/h1-5,16H,(H,18,19)(H,14,15,17)
InChIKey
BGCFNPHQWGPTSW-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

288.02048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02776 159.8
[M+Na]+ 311.00970 171.6
[M-H]- 287.01320 162.9
[M+NH4]+ 306.05430 174.5
[M+K]+ 326.98364 165.4
[M+H-H2O]+ 271.01774 153.6
[M+HCOO]- 333.01868 174.7
[M+CH3COO]- 347.03433 171.6
[M+Na-2H]- 308.99515 162.2
[M]+ 288.01993 163.0
[M]- 288.02103 163.0
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