CID 71971

Ifoxetine

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC1=C(C(=CC=C1)O[C@H]2CCNC[C@H]2O)C
InChI
InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1
InChIKey
ZHFIAFNZGWCLHU-YPMHNXCESA-N
Compound name
(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2751
Patents

221.14159 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 151.6
[M+Na]+ 244.130808 157.5
[M-H]- 220.134314 153.9
[M+NH4]+ 239.175413 167.4
[M+K]+ 260.104748 153.6
[M+H-H2O]+ 204.138850 144.4
[M+HCOO]- 266.139791 168.1
[M+CH3COO]- 280.155441 185.1
[M+Na-2H]- 242.116256 154.2
[M]+ 221.14104142 146.9
[M]- 221.14213858 146.9
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