Debug Info

object
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_id
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KnLYR12IgGd
spectrumID
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KnLYR12IgGd
cost
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1
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131072
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dbLocation
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WMSL3X:119075:1
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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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8-chloranyl-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SpectraBase Compound ID 59UUZ0xQr7F
InChI InChI=1S/C17H20ClN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3
InChIKey YQXNPUPTPJOJOV-UHFFFAOYSA-N
Mol Weight 333.88 g/mol
Molecular Formula C17H20ClN3S
Exact Mass 333.106647 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KnLYR12IgGd
Name 8-chloranyl-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H20ClN3S
InChI InChI=1S/C17H20ClN3S/c1-19-7-9-20(10-8-19)15-12-21-6-2-3-17(21)22-16-5-4-13(18)11-14(15)16/h2-6,11,15H,7-10,12H2,1H3
InChIKey YQXNPUPTPJOJOV-UHFFFAOYSA-N
Molecular Weight 333.881 g/mol
SMILES c12Sc3c(C(C[n]2ccc1)N1CCN(CC1)C)cc(cc3)Cl
SPLASH splash10-001i-0091000000-bdfe1e9a1e6b696fff17
Source of Spectrum F2-41-3770-3
Synonyms 8-chloro-6-(4-methyl-1-piperazinyl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine 8-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine 8-chloro-6-(4-methylpiperazino)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
Wiley ID 1599821
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