Debug Info

object
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_id
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5XJKnmJpbAe
spectrumID
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5XJKnmJpbAe
cost
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specType
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131072
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dbLocation
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WDD1X:10427:1
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analyticalTechnique
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MS (GC)
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Mass Spectrum (GC)
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compound
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Mesulphen-M (HOOC-) -CO2
SpectraBase Compound ID 7pTfq4R84Jf
InChI InChI=1S/C13H10S2/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3
InChIKey CWPYKNDLYQEZGO-UHFFFAOYSA-N
Mol Weight 230.34 g/mol
Molecular Formula C13H10S2
Exact Mass 230.022393 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5XJKnmJpbAe
Name Mesulphen-A (desmethyl)
Classification Anti-acne, scabicide
Comments Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found)
Copyright Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 230.022392670 u
Formula C13H10S2
InChI InChI=1S/C13H10S2/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3
InChIKey CWPYKNDLYQEZGO-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 230.343 g/mol
Nominal Mass 230 u
Quality 958
Retention Index 2053
SMILES C12=C(SC=3C(S2)=CC=CC3)C=CC(=C1)C
SPLASH splash10-000t-4950000000-c3b4bc32461a855a3b20
Sample Comments Structure uncertain
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 2-methylthianthrene
Technique GC/MS
Wiley ID DD2024_010427
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