CID 135434483

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

Structural Information

Molecular Formula
C16H12N4O5S
SMILES
C1=CC(=CN=C1)CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H12N4O5S/c21-10(6-8-2-1-4-17-7-8)18-9-3-5-26-13(9)14-19-11(16(24)25)12(22)15(23)20-14/h1-5,7,22H,6H2,(H,18,21)(H,24,25)(H,19,20,23)
InChIKey
FFSIVFPYEULXIT-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-pyridin-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

372.05283 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06011 181.3
[M+Na]+ 395.04205 189.1
[M-H]- 371.04555 184.8
[M+NH4]+ 390.08665 188.9
[M+K]+ 411.01599 183.0
[M+H-H2O]+ 355.05009 172.7
[M+HCOO]- 417.05103 194.3
[M+CH3COO]- 431.06668 208.5
[M+Na-2H]- 393.02750 180.8
[M]+ 372.05228 182.3
[M]- 372.05338 182.3
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.