RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0108914 | |
|---|---|---|
| RefMet name | Escitalopram | |
| Systematic name | (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 324.163791 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C20H21FN2O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 38711 (Download molfile/View MW Metabolite Database details) | |
| 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/s 1 | |
| InChIKey | WSEQXVZVJXJVFP-FQEVSTJZSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CN(C)CCC[C@]1(c2ccc(cc2)F)c2ccc(cc2CO1)C#N
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Benzenoids | |
| Main Class | Benzenes | |
| Sub Class | Phenylbutylamines | |
| Distribution of Escitalopram in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Escitalopram | |
| External Links | ||
| Pubchem CID | 146570 | |
| ChEBI ID | 36791 | |
| HMDB ID | HMDB0005028 | |
| Chemspider ID | 129277 | |
| EPA CompTox | DTXCID802826 | |
| Spectral data for Escitalopram standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
