CID 24756034

Bfh772

Structural Information

Molecular Formula
C23H16F3N3O3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=CC3=C2C=CC(=C3)OC4=NC=NC(=C4)CO)C(F)(F)F
InChI
InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31)
InChIKey
JNLSTLQFDDAULK-UHFFFAOYSA-N
Compound name
6-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

92
Patents

439.11438 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12166 203.2
[M+Na]+ 462.10360 210.8
[M-H]- 438.10710 206.0
[M+NH4]+ 457.14820 209.0
[M+K]+ 478.07754 203.4
[M+H-H2O]+ 422.11164 189.0
[M+HCOO]- 484.11258 216.7
[M+CH3COO]- 498.12823 228.7
[M+Na-2H]- 460.08905 207.4
[M]+ 439.11383 200.4
[M]- 439.11493 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe