CID 483801

335665-66-2

Structural Information

Molecular Formula
C16H18F3NO2
SMILES
CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OC)C
InChI
InChI=1S/C16H18F3NO2/c1-4-12-9-13(14(21)20-10(12)2)15(22-3,16(17,18)19)8-7-11-5-6-11/h9,11H,4-6H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKey
WMGMOHCDJHQAIR-HNNXBMFYSA-N
Compound name
3-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-methoxybut-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

313.12897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13625 163.2
[M+Na]+ 336.11819 178.3
[M-H]- 312.12169 164.3
[M+NH4]+ 331.16279 172.2
[M+K]+ 352.09213 169.3
[M+H-H2O]+ 296.12623 150.8
[M+HCOO]- 358.12717 174.5
[M+CH3COO]- 372.14282 210.9
[M+Na-2H]- 334.10364 166.3
[M]+ 313.12842 159.4
[M]- 313.12952 159.4
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

No patent data available for this compound.