PubChemLite - Escitalopram (C20H21FN2O)

Structural Information

Molecular Formula

SMILES

CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

InChIKey

WSEQXVZVJXJVFP-FQEVSTJZSA-N

Compound name

(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

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]+	325.17108	178.8
[M+Na]+	347.15302	189.4
[M-H]-	323.15652	185.0
[M+NH4]+	342.19762	194.9
[M+K]+	363.12696	182.3
[M+H-H2O]+	307.16106	163.8
[M+HCOO]-	369.16200	196.5
[M+CH3COO]-	383.17765	223.5
[M+Na-2H]-	345.13847	181.1
[M]+	324.16325	175.4
[M]-	324.16435	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.17108

178.8

[M+Na]+

347.15302

189.4

[M-H]-

323.15652

185.0

[M+NH4]+

342.19762

194.9

[M+K]+

363.12696

182.3

[M+H-H2O]+

307.16106

163.8

[M+HCOO]-

369.16200

196.5

[M+CH3COO]-

383.17765

223.5

[M+Na-2H]-

345.13847

181.1

[M]+

324.16325

175.4

[M]-

324.16435

175.4

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

Escitalopram

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe