CID 11186829

Edivoxetine

Structural Information

Molecular Formula
C18H26FNO4
SMILES
COC1=C(C=C(C=C1)F)C[C@]([C@@H]2CNCCO2)(C3CCOCC3)O
InChI
InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3/t17-,18+/m0/s1
InChIKey
CPBHSHYQQLFAPW-ZWKOTPCHSA-N
Compound name
(1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

566
Patents

339.1846 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19188 184.3
[M+Na]+ 362.17382 193.6
[M+NH4]+ 357.21842 189.9
[M+K]+ 378.14776 188.8
[M-H]- 338.17732 188.5
[M+Na-2H]- 360.15927 187.7
[M]+ 339.18405 186.6
[M]- 339.18515 186.6
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