CID 483802

335665-68-4

Structural Information

Molecular Formula
C17H20F3NO2
SMILES
CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC)C
InChI
InChI=1S/C17H20F3NO2/c1-4-13-10-14(15(22)21-11(13)3)16(23-5-2,17(18,19)20)9-8-12-6-7-12/h10,12H,4-7H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKey
GFCFCFQXNXWQIZ-INIZCTEOSA-N
Compound name
3-[(2S)-4-cyclopropyl-2-ethoxy-1,1,1-trifluorobut-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

327.14462 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15190 166.8
[M+Na]+ 350.13384 181.5
[M-H]- 326.13734 167.8
[M+NH4]+ 345.17844 175.3
[M+K]+ 366.10778 172.4
[M+H-H2O]+ 310.14188 154.3
[M+HCOO]- 372.14282 177.8
[M+CH3COO]- 386.15847 213.4
[M+Na-2H]- 348.11929 169.5
[M]+ 327.14407 163.4
[M]- 327.14517 163.4
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.