CID 135434706

2-(4-{[(2,3-dihydrobenzo[b]furan-5-ylmethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N4O6S
SMILES
C1COC2=C1C=C(C=C2)CNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C19H16N4O6S/c24-15-14(18(26)27)22-16(23-17(15)25)11-7-30-8-12(11)21-19(28)20-6-9-1-2-13-10(5-9)3-4-29-13/h1-2,5,7-8,24H,3-4,6H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
RNNIJYXUAUQLKO-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1-benzofuran-5-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

428.07904 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08632 193.4
[M+Na]+ 451.06826 199.8
[M-H]- 427.07176 199.9
[M+NH4]+ 446.11286 201.5
[M+K]+ 467.04220 196.0
[M+H-H2O]+ 411.07630 186.7
[M+HCOO]- 473.07724 206.4
[M+CH3COO]- 487.09289 201.7
[M+Na-2H]- 449.05371 192.6
[M]+ 428.07849 195.6
[M]- 428.07959 195.6
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.