CID 135434660

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

Structural Information

Molecular Formula
C15H12N4O6S
SMILES
C1=COC=C1CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H12N4O6S/c20-11-10(14(22)23)18-12(19-13(11)21)8-5-26-6-9(8)17-15(24)16-3-7-1-2-25-4-7/h1-2,4-6,20H,3H2,(H,22,23)(H2,16,17,24)(H,18,19,21)
InChIKey
PPTRKVFGWIYGSL-UHFFFAOYSA-N
Compound name
2-[4-(furan-3-ylmethylcarbamoylamino)thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.04776 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05504 181.3
[M+Na]+ 399.03698 189.3
[M-H]- 375.04048 187.8
[M+NH4]+ 394.08158 190.6
[M+K]+ 415.01092 185.7
[M+H-H2O]+ 359.04502 173.9
[M+HCOO]- 421.04596 198.6
[M+CH3COO]- 435.06161 209.8
[M+Na-2H]- 397.02243 181.1
[M]+ 376.04721 185.0
[M]- 376.04831 185.0
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.