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Sertraline
SpectraBase Compound ID KoH5cGqo3wn
InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-N
Mol Weight 306.24 g/mol
Molecular Formula C17H17Cl2N
Exact Mass 305.073805 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2mO4dFnGfnE
Name Sertraline
CAS Registry Number 79617-96-2
Classification Pharmaceutical drug, sympathomimetic, antidepressant
Comments Spectrum verified by crosschecking against external libraries (three reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 305.073804951 u
Formula C17H17Cl2N
InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 306.236 g/mol
Nominal Mass 305 u
Quality 967
Retention Index 2388
SMILES [C@]1(C=2C([C@](CC1)(NC)[H])=CC=CC2)(C1=CC(=C(C=C1)Cl)Cl)[H]
SPLASH splash10-00b9-2890000000-c325cd13ce9570694df5
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (1S-cis)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro:N-methyl-1-naphthaleneamine (1S,4R)-4-(3,4-Dichlorophenyl)-N-methyl-tetralin-1-amine
Technique GC/MS
Wiley ID DD2024_003882