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
1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.