CID 135434655

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

Structural Information

Molecular Formula
C16H11FN4O5S
SMILES
C1=CC=C(C(=C1)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)F
InChI
InChI=1S/C16H11FN4O5S/c17-8-3-1-2-4-9(8)18-16(26)19-10-6-27-5-7(10)13-20-11(15(24)25)12(22)14(23)21-13/h1-6,22H,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKey
IJYBXOZYCTWXDR-UHFFFAOYSA-N
Compound name
2-[4-[(2-fluorophenyl)carbamoylamino]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

390.04343 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05071 183.1
[M+Na]+ 413.03265 190.8
[M-H]- 389.03615 186.7
[M+NH4]+ 408.07725 191.2
[M+K]+ 429.00659 184.6
[M+H-H2O]+ 373.04069 174.0
[M+HCOO]- 435.04163 197.3
[M+CH3COO]- 449.05728 214.5
[M+Na-2H]- 411.01810 182.3
[M]+ 390.04288 182.4
[M]- 390.04398 182.4
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.