CID 54841

Atomoxetine

Structural Information

Molecular Formula
C17H21NO
SMILES
CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
InChIKey
VHGCDTVCOLNTBX-QGZVFWFLSA-N
Compound name
(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1912
References

20071
Patents

255.16231 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.16959 161.1
[M+Na]+ 278.15153 166.2
[M-H]- 254.15503 167.2
[M+NH4]+ 273.19613 177.5
[M+K]+ 294.12547 162.5
[M+H-H2O]+ 238.15957 153.0
[M+HCOO]- 300.16051 184.7
[M+CH3COO]- 314.17616 199.9
[M+Na-2H]- 276.13698 166.0
[M]+ 255.16176 161.7
[M]- 255.16286 161.7
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