CID 483813

335665-90-2

Structural Information

Molecular Formula
C17H17F3N2O2
SMILES
CCC1=C(NC(=O)C(=C1)[C@@](C#CC2CC2)(C(F)(F)F)OCC#N)C
InChI
InChI=1S/C17H17F3N2O2/c1-3-13-10-14(15(23)22-11(13)2)16(17(18,19)20,24-9-8-21)7-6-12-4-5-12/h10,12H,3-5,9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKey
CUKUPIDXNBKJFU-INIZCTEOSA-N
Compound name
2-[(2S)-4-cyclopropyl-2-(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1242 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13148 170.3
[M+Na]+ 361.11342 186.5
[M-H]- 337.11692 173.2
[M+NH4]+ 356.15802 177.6
[M+K]+ 377.08736 177.0
[M+H-H2O]+ 321.12146 157.5
[M+HCOO]- 383.12240 178.2
[M+CH3COO]- 397.13805 229.0
[M+Na-2H]- 359.09887 172.4
[M]+ 338.12365 164.7
[M]- 338.12475 164.7
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.