CID 9589166

2-((3-trifluoro)anilino)-6-oxo-5-pyrimidinecarboxylic acid

Structural Information

Molecular Formula
C12H8F3N3O4
SMILES
C1=CC(=C(C=C1C2=CC=C(O2)/C(=N\O)/N)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H8F3N3O4/c13-12(14,15)7-5-6(1-2-8(7)18(20)21)9-3-4-10(22-9)11(16)17-19/h1-5,19H,(H2,16,17)
InChIKey
MFBFPZNUKICXAF-UHFFFAOYSA-N
Compound name
N'-hydroxy-5-[4-nitro-3-(trifluoromethyl)phenyl]furan-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0467 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05398 161.1
[M+Na]+ 338.03592 168.0
[M-H]- 314.03942 165.0
[M+NH4]+ 333.08052 174.1
[M+K]+ 354.00986 161.8
[M+H-H2O]+ 298.04396 156.2
[M+HCOO]- 360.04490 183.2
[M+CH3COO]- 374.06055 201.1
[M+Na-2H]- 336.02137 166.7
[M]+ 315.04615 155.7
[M]- 315.04725 155.7
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.