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]+ 290.08568 161.3
[M+Na]+ 312.06762 167.2
[M-H]- 288.07112 162.0
[M+NH4]+ 307.11222 174.3
[M+K]+ 328.04156 162.6
[M+H-H2O]+ 272.07566 153.5
[M+HCOO]- 334.07660 171.2
[M+CH3COO]- 348.09225 190.7
[M+Na-2H]- 310.05307 163.0
[M]+ 289.07785 158.1
[M]- 289.07895 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.