CID 11370864

Tesofensine

Structural Information

Molecular Formula
C17H23Cl2NO
SMILES
CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1
InChIKey
VCVWXKKWDOJNIT-ZOMKSWQUSA-N
Compound name
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

56
References

5278
Patents

327.11566 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12294 179.3
[M+Na]+ 350.10488 187.8
[M-H]- 326.10838 182.6
[M+NH4]+ 345.14948 197.3
[M+K]+ 366.07882 180.8
[M+H-H2O]+ 310.11292 173.0
[M+HCOO]- 372.11386 186.2
[M+CH3COO]- 386.12951 189.3
[M+Na-2H]- 348.09033 177.8
[M]+ 327.11511 182.0
[M]- 327.11621 182.0
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