CID 169501951

Paroxetine metabolite m-iii-sulfate

Structural Information

Molecular Formula
C12H16FNO4S
SMILES
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COS(=O)(=O)O
InChI
InChI=1S/C12H16FNO4S/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-18-19(15,16)17/h1-4,10,12,14H,5-8H2,(H,15,16,17)/t10-,12-/m0/s1
InChIKey
KFLRRQZCWPYNGN-JQWIXIFHSA-N
Compound name
[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

289.0784 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.085676 161.3
[M+Na]+ 312.067618 167.2
[M-H]- 288.071124 162.0
[M+NH4]+ 307.112223 174.3
[M+K]+ 328.041558 162.6
[M+H-H2O]+ 272.075660 153.5
[M+HCOO]- 334.076601 171.2
[M+CH3COO]- 348.092251 190.7
[M+Na-2H]- 310.053066 163.0
[M]+ 289.07785142 158.1
[M]- 289.07894858 158.1
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

No patent data available for this compound.