CID 4500

Nisoxetine

Structural Information

Molecular Formula
C17H21NO2
SMILES
CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC
InChI
InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
InChIKey
ITJNARMNRKSWTA-UHFFFAOYSA-N
Compound name
3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

329
References

3425
Patents

271.15723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.164506 164.4
[M+Na]+ 294.146448 169.3
[M-H]- 270.149954 170.5
[M+NH4]+ 289.191053 180.0
[M+K]+ 310.120388 166.3
[M+H-H2O]+ 254.154490 156.0
[M+HCOO]- 316.155431 188.2
[M+CH3COO]- 330.171081 201.9
[M+Na-2H]- 292.131896 169.2
[M]+ 271.15668142 166.4
[M]- 271.15777858 166.4
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