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2,9-Dibutyl-3-chloro-8-(4-methoxyphenyl)naphtho[1,2-b:8,7-b']-dithiophene
SpectraBase Compound ID C9BB1Wq5hdz
InChI InChI=1S/C29H29ClOS2/c1-4-6-8-23-25(18-10-14-20(31-3)15-11-18)21-16-12-19-13-17-22-27(30)24(9-7-5-2)33-29(22)26(19)28(21)32-23/h10-17H,4-9H2,1-3H3
InChIKey RLUCWAXMCMKRJQ-UHFFFAOYSA-N
Mol Weight 493.12 g/mol
Molecular Formula C29H29ClOS2
Exact Mass 492.134836 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2dF0vnvrV2
Name 2,9-Dibutyl-3-chloro-8-(4-methoxyphenyl)naphtho[1,2-b:8,7-b']-dithiophene
Appearance White solid
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Exact Mass 492.134835601 u
Formula C29H29ClOS2
InChI InChI=1S/C29H29ClOS2/c1-4-6-8-23-25(18-10-14-20(31-3)15-11-18)21-16-12-19-13-17-22-27(30)24(9-7-5-2)33-29(22)26(19)28(21)32-23/h10-17H,4-9H2,1-3H3
InChIKey RLUCWAXMCMKRJQ-UHFFFAOYSA-N
Ionization Type EI
Literature Reference DOI 10.1021/jo400205j
Molecular Weight 493.123 g/mol
SMILES C=12C(C(=C(S2)CCCC)Cl)=CC=C2C=CC3=C(SC(=C3C=3C=CC(=CC3)OC)CCCC)C12
SPLASH splash10-0007-0000900000-1344007d4cd391292a1f
Source of Spectrum JOC-78-3500-mono-17 (DOI: 10.1021/jo400205j)
Wiley ID 1912508