CID 135434353

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

Structural Information

Molecular Formula
C19H12ClF3N4O5
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H12ClF3N4O5/c20-12-5-4-10(7-11(12)19(21,22)23)25-18(32)24-9-3-1-2-8(6-9)15-26-13(17(30)31)14(28)16(29)27-15/h1-7,28H,(H,30,31)(H2,24,25,32)(H,26,27,29)
InChIKey
DCMMFCCJBRHMHW-UHFFFAOYSA-N
Compound name
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.04483 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.05211 199.8
[M+Na]+ 491.03405 208.5
[M-H]- 467.03755 200.7
[M+NH4]+ 486.07865 203.5
[M+K]+ 507.00799 201.3
[M+H-H2O]+ 451.04209 188.3
[M+HCOO]- 513.04303 208.9
[M+CH3COO]- 527.05868 230.2
[M+Na-2H]- 489.01950 200.6
[M]+ 468.04428 197.2
[M]- 468.04538 197.2
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.