CID 135434441

5,6-dihydroxy-2-[3-(2-(3-thienyl)acetylamino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H11N3O5S2
SMILES
C1=CSC=C1CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H11N3O5S2/c19-9(5-7-1-3-24-6-7)16-8-2-4-25-12(8)13-17-10(15(22)23)11(20)14(21)18-13/h1-4,6,20H,5H2,(H,16,19)(H,22,23)(H,17,18,21)
InChIKey
VLYWCLDIFWNSNG-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-thiophen-3-ylacetyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.014 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.02128 181.7
[M+Na]+ 400.00322 191.1
[M-H]- 376.00672 187.1
[M+NH4]+ 395.04782 193.1
[M+K]+ 415.97716 184.6
[M+H-H2O]+ 360.01126 175.8
[M+HCOO]- 422.01220 193.4
[M+CH3COO]- 436.02785 206.5
[M+Na-2H]- 397.98867 179.0
[M]+ 377.01345 185.5
[M]- 377.01455 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.