CID 60835

Duloxetine

Structural Information

Molecular Formula
C18H19NOS
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
InChIKey
ZEUITGRIYCTCEM-KRWDZBQOSA-N
Compound name
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2750
References

41312
Patents

297.11874 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 168.2
[M+Na]+ 320.10796 175.8
[M-H]- 296.11146 176.0
[M+NH4]+ 315.15256 186.6
[M+K]+ 336.08190 170.5
[M+H-H2O]+ 280.11600 161.0
[M+HCOO]- 342.11694 188.6
[M+CH3COO]- 356.13259 180.2
[M+Na-2H]- 318.09341 171.6
[M]+ 297.11819 172.7
[M]- 297.11929 172.7
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

patents stripe