CID 16040279

(4r,5r)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

Structural Information

Molecular Formula
C20H19F3N2O3
SMILES
C1[C@@H]([C@H](CN(C1=O)CCC2=CC3=C(C=C2)OCO3)N)C4=CC(=C(C=C4F)F)F
InChI
InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChIKey
DIRIFWIKLRTNMB-DYVFJYSZSA-N
Compound name
(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

392.13477 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14205 194.5
[M+Na]+ 415.12399 203.1
[M-H]- 391.12749 200.9
[M+NH4]+ 410.16859 204.2
[M+K]+ 431.09793 198.5
[M+H-H2O]+ 375.13203 182.9
[M+HCOO]- 437.13297 207.4
[M+CH3COO]- 451.14862 203.3
[M+Na-2H]- 413.10944 191.4
[M]+ 392.13422 190.3
[M]- 392.13532 190.3
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