CID 135434508

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

Structural Information

Molecular Formula
C16H9F2N3O5S
SMILES
C1=CC(=C(C(=C1)F)F)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H9F2N3O5S/c17-7-3-1-2-6(9(7)18)14(23)19-8-4-5-27-12(8)13-20-10(16(25)26)11(22)15(24)21-13/h1-5,22H,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
GRYNNHRQXXYBPU-UHFFFAOYSA-N
Compound name
2-[3-[(2,3-difluorobenzoyl)amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.0231 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.03038 182.7
[M+Na]+ 416.01232 192.1
[M-H]- 392.01582 185.2
[M+NH4]+ 411.05692 191.1
[M+K]+ 431.98626 185.4
[M+H-H2O]+ 376.02036 173.2
[M+HCOO]- 438.02130 194.7
[M+CH3COO]- 452.03695 213.6
[M+Na-2H]- 413.99777 179.6
[M]+ 393.02255 182.1
[M]- 393.02365 182.1
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.