Escitalopram

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Systematic / IUPAC Name: (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

ID: Reference2080

Other Names: (S)-Citalopram;
S(+)-Citalopram;
(+)-Citalopram;
(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;
5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-

Formula: C20H21FN2O

Class: Therapeutics/Prescription Drugs

Spectral Data

Escitalopram mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 762
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 1/23/2015 1:58:38 PM
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Identificators

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
InChI Key WSEQXVZVJXJVFP-FQEVSTJZSA-N
Canonical SMILES CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
CAS 128196010
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Other Names (S)-Citalopram;
S(+)-Citalopram;
(+)-Citalopram;
(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile;
5-Isobenzofurancarbonitrile, 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-;
(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile

In Other Databases

ChemIDPlus 128196010
PubChem 146570
DrugBank DB01175
HMDb HMDB05028
Wikipedia Escitalopram
ChEMBL CHEMBL1508
ChEBI CHEBI:36791
ChemSpider 129277
KEGG D07913