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4-(Benzylthiomethyl)[2.2.2]paracyclophane

View entire compound with spectra: 1 MS (GC)

4-(Benzylthiomethyl)[2.2.2]paracyclophane
SpectraBase Compound ID 3rsgCv1n2qd
InChI InChI=1S/C32H32S/c1-2-4-30(5-3-1)23-33-24-32-22-29-17-16-27-10-8-25(9-11-27)6-7-26-12-14-28(15-13-26)18-20-31(32)21-19-29/h1-5,8-15,19,21-22H,6-7,16-18,20,23-24H2
InChIKey VBNLKOIXPPPWGE-UHFFFAOYSA-N
Mol Weight 448.7 g/mol
Molecular Formula C32H32S
Exact Mass 448.222472 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6Zo9GbUJ5ff
Name 4-(Benzylthiomethyl)[2.2.2]paracyclophane
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C32H32S
InChI InChI=1S/C32H32S/c1-2-4-30(5-3-1)23-33-24-32-22-29-17-16-27-10-8-25(9-11-27)6-7-26-12-14-28(15-13-26)18-20-31(32)21-19-29/h1-5,8-15,19,21-22H,6-7,16-18,20,23-24H2
InChIKey VBNLKOIXPPPWGE-UHFFFAOYSA-N
Literature Reference DOI 10.1002_(SICI)1521-3897(199911)341_8_778
Molecular Weight 448.668 g/mol
SMILES C1Cc2cc(c(CCc3ccc(CCc4ccc1cc4)cc3)cc2)CSCc1ccccc1
SPLASH splash10-006x-9006000000-180c5bf09af8687a7dd9
Source of Spectrum JF-341-782-3
Wiley ID 1766785