CID 10086952

6-hydroxy duloxetine

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3)O
InChI
InChI=1S/C18H19NO2S/c1-19-10-9-17(18-6-3-11-22-18)21-16-5-2-4-13-12-14(20)7-8-15(13)16/h2-8,11-12,17,19-20H,9-10H2,1H3/t17-/m0/s1
InChIKey
LEIFDHLVPBJTIV-KRWDZBQOSA-N
Compound name
5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

313.11365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12093 171.2
[M+Na]+ 336.10287 178.9
[M-H]- 312.10637 177.9
[M+NH4]+ 331.14747 188.4
[M+K]+ 352.07681 173.5
[M+H-H2O]+ 296.11091 164.3
[M+HCOO]- 358.11185 190.2
[M+CH3COO]- 372.12750 182.7
[M+Na-2H]- 334.08832 173.8
[M]+ 313.11310 175.7
[M]- 313.11420 175.7
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.