CID 135434580

2-(3-{2-[4-fluoro-3-(trifluoromethyl)phenyl]acetylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H11F4N3O5S
SMILES
C1=CC(=C(C=C1CC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C(F)(F)F)F
InChI
InChI=1S/C18H11F4N3O5S/c19-9-2-1-7(5-8(9)18(20,21)22)6-11(26)23-10-3-4-31-14(10)15-24-12(17(29)30)13(27)16(28)25-15/h1-5,27H,6H2,(H,23,26)(H,29,30)(H,24,25,28)
InChIKey
XVAVVKBPRQRXRD-UHFFFAOYSA-N
Compound name
2-[3-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]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

457.03555 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.04283 196.3
[M+Na]+ 480.02477 205.0
[M-H]- 456.02827 196.0
[M+NH4]+ 475.06937 202.1
[M+K]+ 495.99871 197.9
[M+H-H2O]+ 440.03281 185.3
[M+HCOO]- 502.03375 204.0
[M+CH3COO]- 516.04940 224.5
[M+Na-2H]- 478.01022 192.7
[M]+ 457.03500 193.7
[M]- 457.03610 193.7
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.