CID 135434272

5,6-dihydroxy-2-[2-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H12F3N3O6
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NC(=O)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C19H12F3N3O6/c20-19(21,22)31-10-7-5-9(6-8-10)16(27)23-12-4-2-1-3-11(12)15-24-13(18(29)30)14(26)17(28)25-15/h1-8,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
PUBNAWICNYYNOV-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0678 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07508 194.5
[M+Na]+ 458.05702 202.0
[M-H]- 434.06052 194.9
[M+NH4]+ 453.10162 198.1
[M+K]+ 474.03096 196.6
[M+H-H2O]+ 418.06506 181.9
[M+HCOO]- 480.06600 206.8
[M+CH3COO]- 494.08165 222.8
[M+Na-2H]- 456.04247 195.6
[M]+ 435.06725 190.7
[M]- 435.06835 190.7
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.