CID 135434631

2-[4-({[(2-fluorophenyl)methyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13FN4O5S
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)F
InChI
InChI=1S/C17H13FN4O5S/c18-10-4-2-1-3-8(10)5-19-17(27)20-11-7-28-6-9(11)14-21-12(16(25)26)13(23)15(24)22-14/h1-4,6-7,23H,5H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
KMTSWYUZFRDJKD-UHFFFAOYSA-N
Compound name
2-[4-[(2-fluorophenyl)methylcarbamoylamino]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

404.05908 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.06636 187.2
[M+Na]+ 427.04830 194.4
[M-H]- 403.05180 190.6
[M+NH4]+ 422.09290 194.7
[M+K]+ 443.02224 188.0
[M+H-H2O]+ 387.05634 177.9
[M+HCOO]- 449.05728 201.0
[M+CH3COO]- 463.07293 217.4
[M+Na-2H]- 425.03375 186.0
[M]+ 404.05853 186.8
[M]- 404.05963 186.8
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.