CID 135434617

Chembl206290

Structural Information

Molecular Formula
C14H9N3O5S2
SMILES
C1=CSC(=C1)C(=O)NC2=CSC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C14H9N3O5S2/c18-10-9(14(21)22)16-11(17-13(10)20)8-4-6(5-24-8)15-12(19)7-2-1-3-23-7/h1-5,18H,(H,15,19)(H,21,22)(H,16,17,20)
InChIKey
ZWHACVORUKFBLL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-(thiophene-2-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.99835 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00563 177.8
[M+Na]+ 385.98757 187.6
[M-H]- 361.99107 183.3
[M+NH4]+ 381.03217 189.7
[M+K]+ 401.96151 181.3
[M+H-H2O]+ 345.99561 172.0
[M+HCOO]- 407.99655 189.8
[M+CH3COO]- 422.01220 187.9
[M+Na-2H]- 383.97302 175.4
[M]+ 362.99780 181.2
[M]- 362.99890 181.2
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.