CID 135434511

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

Structural Information

Molecular Formula
C17H13N3O5S2
SMILES
C1=CC=C(C=C1)SCC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O5S2/c21-11(8-27-9-4-2-1-3-5-9)18-10-6-7-26-14(10)15-19-12(17(24)25)13(22)16(23)20-15/h1-7,22H,8H2,(H,18,21)(H,24,25)(H,19,20,23)
InChIKey
HRUSRYJFRFWLAN-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenylsulfanylacetyl)amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.02966 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03694 186.9
[M+Na]+ 426.01888 194.2
[M-H]- 402.02238 190.8
[M+NH4]+ 421.06348 195.0
[M+K]+ 441.99282 186.7
[M+H-H2O]+ 386.02692 179.6
[M+HCOO]- 448.02786 195.6
[M+CH3COO]- 462.04351 212.6
[M+Na-2H]- 424.00433 185.3
[M]+ 403.02911 188.8
[M]- 403.03021 188.8
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.