CID 483798

335665-60-6

Structural Information

Molecular Formula
C24H18F3NO3
SMILES
C1CC1C#C[C@](C2=CC=CNC2=O)(C(F)(F)F)OC3=CC=CC(=C3)OC4=CC=CC=C4
InChI
InChI=1S/C24H18F3NO3/c25-24(26,27)23(14-13-17-11-12-17,21-10-5-15-28-22(21)29)31-20-9-4-8-19(16-20)30-18-6-2-1-3-7-18/h1-10,15-17H,11-12H2,(H,28,29)/t23-/m0/s1
InChIKey
LPELBZMILOQNRX-QHCPKHFHSA-N
Compound name
3-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-(3-phenoxyphenoxy)but-3-yn-2-yl]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.12387 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13115 194.8
[M+Na]+ 448.11309 208.6
[M-H]- 424.11659 198.9
[M+NH4]+ 443.15769 198.1
[M+K]+ 464.08703 196.5
[M+H-H2O]+ 408.12113 179.5
[M+HCOO]- 470.12207 206.0
[M+CH3COO]- 484.13772 224.9
[M+Na-2H]- 446.09854 198.1
[M]+ 425.12332 189.2
[M]- 425.12442 189.2
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

No patent data available for this compound.