CID 483799

335665-62-8

Structural Information

Molecular Formula
C22H16F3NO2
SMILES
C1=CC=C(C=C1)CO[C@@](C#CC2=CC=CC=C2)(C3=CC=CNC3=O)C(F)(F)F
InChI
InChI=1S/C22H16F3NO2/c23-22(24,25)21(19-12-7-15-26-20(19)27,14-13-17-8-3-1-4-9-17)28-16-18-10-5-2-6-11-18/h1-12,15H,16H2,(H,26,27)/t21-/m0/s1
InChIKey
ZRORZOALIRLCHO-NRFANRHFSA-N
Compound name
3-[(2S)-1,1,1-trifluoro-4-phenyl-2-phenylmethoxybut-3-yn-2-yl]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.1133 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12058 195.5
[M+Na]+ 406.10252 204.2
[M-H]- 382.10602 194.8
[M+NH4]+ 401.14712 202.4
[M+K]+ 422.07646 194.1
[M+H-H2O]+ 366.11056 177.3
[M+HCOO]- 428.11150 204.1
[M+CH3COO]- 442.12715 216.7
[M+Na-2H]- 404.08797 197.7
[M]+ 383.11275 184.6
[M]- 383.11385 184.6
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.