CID 135434313

5,6-dihydroxy-2-[3-({[4-(trifluoromethoxy)phenyl]amino}carbonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H13F3N4O6
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H13F3N4O6/c20-19(21,22)32-12-6-4-10(5-7-12)23-18(31)24-11-3-1-2-9(8-11)15-25-13(17(29)30)14(27)16(28)26-15/h1-8,27H,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKey
BMILYVOVPVVAGG-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0787 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08598 197.4
[M+Na]+ 473.06792 204.1
[M-H]- 449.07142 197.9
[M+NH4]+ 468.11252 200.3
[M+K]+ 489.04186 198.9
[M+H-H2O]+ 433.07596 184.6
[M+HCOO]- 495.07690 210.9
[M+CH3COO]- 509.09255 227.8
[M+Na-2H]- 471.05337 199.4
[M]+ 450.07815 193.0
[M]- 450.07925 193.0
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.