CID 135434562

5,6-dihydroxy-2-[3-(piperidine-1-carbonylamino)-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H16N4O5S
SMILES
C1CCN(CC1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H16N4O5S/c20-10-9(14(22)23)17-12(18-13(10)21)11-8(4-7-25-11)16-15(24)19-5-2-1-3-6-19/h4,7,20H,1-3,5-6H2,(H,16,24)(H,22,23)(H,17,18,21)
InChIKey
ZWINXZRYTOXEBO-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(piperidine-1-carbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08414 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09142 180.0
[M+Na]+ 387.07336 185.4
[M-H]- 363.07686 182.4
[M+NH4]+ 382.11796 187.9
[M+K]+ 403.04730 180.2
[M+H-H2O]+ 347.08140 171.8
[M+HCOO]- 409.08234 189.2
[M+CH3COO]- 423.09799 206.1
[M+Na-2H]- 385.05881 177.3
[M]+ 364.08359 176.7
[M]- 364.08469 176.7
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.