CID 46189893

Ampreloxetine

Structural Information

Molecular Formula
C18H18F3NO
SMILES
C1CNCCC1C2=CC=CC=C2COC3=C(C=C(C=C3F)F)F
InChI
InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2
InChIKey
TZIALEBTHQWNAO-UHFFFAOYSA-N
Compound name
4-[2-[(2,4,6-trifluorophenoxy)methyl]phenyl]piperidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

164
Patents

321.13406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.141336 174.2
[M+Na]+ 344.123278 180.7
[M-H]- 320.126784 176.6
[M+NH4]+ 339.167883 186.0
[M+K]+ 360.097218 173.7
[M+H-H2O]+ 304.131320 162.0
[M+HCOO]- 366.132261 188.2
[M+CH3COO]- 380.147911 182.9
[M+Na-2H]- 342.108726 174.1
[M]+ 321.13351142 166.1
[M]- 321.13460858 166.1
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