CID 135434542

Chembl204122

Structural Information

Molecular Formula
C9H7N3O4S
SMILES
C1=CSC(=C1N)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H7N3O4S/c10-3-1-2-17-6(3)7-11-4(9(15)16)5(13)8(14)12-7/h1-2,13H,10H2,(H,15,16)(H,11,12,14)
InChIKey
ZXUFBQXIBIKPTE-UHFFFAOYSA-N
Compound name
2-(3-aminothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.01573 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.02301 151.2
[M+Na]+ 276.00495 161.3
[M-H]- 252.00845 152.6
[M+NH4]+ 271.04955 165.6
[M+K]+ 291.97889 156.0
[M+H-H2O]+ 236.01299 144.8
[M+HCOO]- 298.01393 166.3
[M+CH3COO]- 312.02958 186.1
[M+Na-2H]- 273.99040 150.9
[M]+ 253.01518 150.7
[M]- 253.01628 150.7
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.