CID 135434685

2-(4-{[(2,4-difluorophenyl)methoxy]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H11F2N3O6S
SMILES
C1=CC(=C(C=C1F)F)COC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H11F2N3O6S/c18-8-2-1-7(10(19)3-8)4-28-17(27)20-11-6-29-5-9(11)14-21-12(16(25)26)13(23)15(24)22-14/h1-3,5-6,23H,4H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
GTBXIXDLQBOUKB-UHFFFAOYSA-N
Compound name
2-[4-[(2,4-difluorophenyl)methoxycarbonylamino]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

423.03366 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04094 189.5
[M+Na]+ 446.02288 198.0
[M-H]- 422.02638 191.8
[M+NH4]+ 441.06748 196.6
[M+K]+ 461.99682 192.0
[M+H-H2O]+ 406.03092 179.6
[M+HCOO]- 468.03186 201.3
[M+CH3COO]- 482.04751 218.2
[M+Na-2H]- 444.00833 186.3
[M]+ 423.03311 190.5
[M]- 423.03421 190.5
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.