Allyl isothiocyanate(57-06-7) 1H NMR
Product NameAllyl isothiocyanate
CAS57-06-7
Molecular FormulaC4H5NS
Molecular Weight99.15
InChIInChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
SmilesC=CCN=C=S
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MassMS-NW-5067 allyl isothiocyanate C4H5NS (Mass of molecular ion: 99)
Source Temperature: 280 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 2.1 26.0 3.0 27.0 5.5 28.0 2.9 32.0 2.4 37.0 3.5 38.0 6.7 39.0 59.4 40.0 7.5 41.0 100.0 42.0 3.8 44.0 4.6 45.0 7.2 46.0 1.7 54.0 1.6 58.0 2.9 59.0 4.4 60.0 2.2 67.0 1.8 69.0 1.0 70.0 3.6 71.0 6.6 72.0 25.3 73.0 1.5 74.0 1.2 98.0 6.0 99.0 97.9 100.0 5.9 101.0 4.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H5 N S 0.04 ml : 0.5 ml CDCl3 allyl isothiocyanate 
Assign. Shift(ppm)
A 5.83 B 5.41 C 5.30 D 4.147
Hz ppm Int.544.06 6.075 62 539.38 6.023 118 534.69 5.971 85 534.19 5.965 89 529.50 5.913 153 527.25 5.888 116 525.00 5.862 83 522.63 5.836 216 519.94 5.806 34 518.06 5.785 164 517.38 5.777 190 512.81 5.726 347 508.38 5.677 201 492.50 5.500 198 490.94 5.482 515 489.69 5.468 638 488.13 5.451 279 480.06 5.361 244 478.50 5.343 566 477.25 5.329 419 475.88 5.314 318 474.13 5.294 332 472.94 5.281 201 472.44 5.276 197 471.38 5.264 104 470.31 5.252 116 468.63 5.233 279 467.44 5.220 355 465.88 5.202 177 375.13 4.189 524 373.69 4.173 1000 372.06 4.155 548 370.63 4.139 539 369.06 4.121 979 367.38 4.103 507
in CDCl3
liquid film
