CID 44511587

Tc-6987

Structural Information

Molecular Formula
C20H21F2N3O
SMILES
C1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC(=CC(=C4)F)F
InChI
InChI=1S/C20H21F2N3O/c21-16-9-15(10-17(22)11-16)20(26)24-19-14-3-6-25(7-4-14)18(19)8-13-2-1-5-23-12-13/h1-2,5,9-12,14,18-19H,3-4,6-8H2,(H,24,26)/t18-,19+/m0/s1
InChIKey
UAKZGMMGIMKFMV-RBUKOAKNSA-N
Compound name
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

109
Patents

357.16528 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17256 175.3
[M+Na]+ 380.15450 186.1
[M+NH4]+ 375.19910 183.3
[M+K]+ 396.12844 178.1
[M-H]- 356.15800 174.8
[M+Na-2H]- 378.13995 176.2
[M]+ 357.16473 176.4
[M]- 357.16583 176.4
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

patents stripe