1-ADAMANTYL ISOTHIOCYANATE(4411-26-1) Raman
Product Name1-ADAMANTYL ISOTHIOCYANATE
CAS4411-26-1
Molecular FormulaC11H15NS
Molecular Weight193.31
InChIInChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey YPKFLUARLJRPQM-UHFFFAOYSA-N
SmilesC12(N=C=S)CC3CC(CC(C3)C1)C2
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MassMS-IW-8191 1-adamantyl isothiocyanate C11H15NS (Mass of molecular ion: 193)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
27.0 1.0 39.0 2.2 41.0 3.2 53.0 1.6 55.0 2.7 65.0 1.3 67.0 5.6 69.0 1.6 77.0 3.8 78.0 1.3 79.0 14.1 80.0 1.2 81.0 4.2 91.0 3.4 93.0 13.0 94.0 1.1 107.0 5.2 135.0 100.0 136.0 11.6 193.0 21.3 194.0 2.9 195.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H15 N S 0.039 g : 0.5 ml CDCl3 1-adamantyl isothiocyanate 
Assign. Shift(ppm)
A 2.11 B 1.980 C *1 1.67 D *1 1.65
Hz ppm Int.857.91 2.147 21 845.09 2.115 280 792.85 1.984 1000 790.04 1.977 969 782.10 1.957 63 779.17 1.950 51 677.37 1.695 74 663.94 1.662 541 661.74 1.656 562 651.86 1.632 63 650.88 1.629 65 648.56 1.623 74
in CDCl3
KBr disc
nujol mull
