CID 135434315

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

Structural Information

Molecular Formula
C19H13F3N4O5
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H13F3N4O5/c20-19(21,22)10-4-6-11(7-5-10)23-18(31)24-12-3-1-2-9(8-12)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
HWLSPNJNMYJIOU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0838 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09108 195.5
[M+Na]+ 457.07302 202.6
[M-H]- 433.07652 196.0
[M+NH4]+ 452.11762 199.2
[M+K]+ 473.04696 196.5
[M+H-H2O]+ 417.08106 183.0
[M+HCOO]- 479.08200 208.9
[M+CH3COO]- 493.09765 225.4
[M+Na-2H]- 455.05847 197.2
[M]+ 434.08325 189.7
[M]- 434.08435 189.7
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.