Paroxetine (C19H20FNO3)

Structural Information

Molecular Formula

SMILES

C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

InChIKey

AHOUBRCZNHFOSL-YOEHRIQHSA-N

Compound name

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.150006	175.6
[M+Na]+	352.131948	181.1
[M-H]-	328.135454	182.6
[M+NH4]+	347.176553	186.9
[M+K]+	368.105888	177.8
[M+H-H2O]+	312.139990	165.9
[M+HCOO]-	374.140931	189.2
[M+CH3COO]-	388.156581	185.1
[M+Na-2H]-	350.117396	177.4
[M]+	329.14218142	171.9
[M]-	329.14327858	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.150006

175.6

[M+Na]+

352.131948

181.1

[M-H]-

328.135454

182.6

[M+NH4]+

347.176553

186.9

[M+K]+

368.105888

177.8

[M+H-H2O]+

312.139990

165.9

[M+HCOO]-

374.140931

189.2

[M+CH3COO]-

388.156581

185.1

[M+Na-2H]-

350.117396

177.4

[M]+

329.14218142

171.9

[M]-

329.14327858

171.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Paroxetine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe