CID 483797

335665-58-2

Structural Information

Molecular Formula
C18H15F3N2O2
SMILES
C1CC1C#C[C@](C2=CC=CNC2=O)(C(F)(F)F)OCC3=CC=NC=C3
InChI
InChI=1S/C18H15F3N2O2/c19-18(20,21)17(8-5-13-3-4-13,15-2-1-9-23-16(15)24)25-12-14-6-10-22-11-7-14/h1-2,6-7,9-11,13H,3-4,12H2,(H,23,24)/t17-/m0/s1
InChIKey
INJQBPWBVJPBDU-KRWDZBQOSA-N
Compound name
3-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-(pyridin-4-ylmethoxy)but-3-yn-2-yl]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11583 175.9
[M+Na]+ 371.09777 189.8
[M-H]- 347.10127 176.7
[M+NH4]+ 366.14237 181.1
[M+K]+ 387.07171 179.0
[M+H-H2O]+ 331.10581 160.9
[M+HCOO]- 393.10675 186.4
[M+CH3COO]- 407.12240 212.7
[M+Na-2H]- 369.08322 180.6
[M]+ 348.10800 169.7
[M]- 348.10910 169.7
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.