CID 135434364

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

Structural Information

Molecular Formula
C20H12F6N4O5
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H12F6N4O5/c21-19(22,23)9-5-10(20(24,25)26)7-12(6-9)28-18(35)27-11-3-1-2-8(4-11)15-29-13(17(33)34)14(31)16(32)30-15/h1-7,31H,(H,33,34)(H2,27,28,35)(H,29,30,32)
InChIKey
TYXNLHJRKRJNEE-UHFFFAOYSA-N
Compound name
2-[3-[[3,5-bis(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

502.0712 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.07848 208.9
[M+Na]+ 525.06042 216.9
[M-H]- 501.06392 206.0
[M+NH4]+ 520.10502 210.0
[M+K]+ 541.03436 210.2
[M+H-H2O]+ 485.06846 194.3
[M+HCOO]- 547.06940 217.0
[M+CH3COO]- 561.08505 237.5
[M+Na-2H]- 523.04587 208.9
[M]+ 502.07065 199.8
[M]- 502.07175 199.8
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.