CID 483806

335665-76-4

Structural Information

Molecular Formula
C22H22F3NO2
SMILES
CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC3=CC=CC=C3)C
InChI
InChI=1S/C22H22F3NO2/c1-3-18-13-19(20(27)26-15(18)2)21(22(23,24)25,12-11-16-9-10-16)28-14-17-7-5-4-6-8-17/h4-8,13,16H,3,9-10,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey
IJKRFIRPCMPTFM-NRFANRHFSA-N
Compound name
3-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-phenylmethoxybut-3-yn-2-yl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.16028 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16756 184.9
[M+Na]+ 412.14950 199.1
[M-H]- 388.15300 187.5
[M+NH4]+ 407.19410 190.6
[M+K]+ 428.12344 187.9
[M+H-H2O]+ 372.15754 170.9
[M+HCOO]- 434.15848 195.6
[M+CH3COO]- 448.17413 222.5
[M+Na-2H]- 410.13495 187.0
[M]+ 389.15973 180.5
[M]- 389.16083 180.5
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.