2-THIOXOHEXAMETHYLENEIMINE(7203-96-5) MS
Product Name2-THIOXOHEXAMETHYLENEIMINE
CAS7203-96-5
Molecular FormulaC6H11NS
Molecular Weight129.22
InChIInChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChIKey APLHDUWNMGJBFD-UHFFFAOYSA-N
SmilesN1CCCCCC1=S
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MassMS-IW-2199 epsilon-thiocaprolactam C6H11NS (Mass of molecular ion: 129)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 5.5 28.0 4.9 29.0 3.3 30.0 10.4 39.0 9.0 40.0 2.1 41.0 22.3 42.0 14.9 43.0 7.6 44.0 6.2 45.0 5.7 46.0 1.6 47.0 1.1 53.0 2.3 54.0 9.8 55.0 10.8 56.0 3.7 58.0 7.5 59.0 5.3 60.0 6.5 65.0 1.8 66.0 1.0 67.0 8.0 68.0 9.6 69.0 7.9 70.0 2.7 71.0 12.0 72.0 8.8 73.0 2.6 74.0 3.0 75.0 2.1 79.0 1.2 80.0 1.0 81.0 1.4 84.0 1.3 85.0 2.8 86.0 3.3 87.0 1.4 88.0 1.9 94.0 3.2 95.0 1.1 96.0 20.8 97.0 2.2 99.0 1.9 100.0 26.9 101.0 22.4 102.0 2.5 103.0 1.0 111.0 1.2 114.0 23.8 115.0 1.6 116.0 1.1 128.0 16.8 129.0 100.0 130.0 8.5 131.0 4.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H11 N S 0.051 g : 0.5 ml CDCl3 epsilon-thiocaprolactam 
Assign. Shift(ppm)
A 9.56 B 3.384 C 2.984 D 1.792 E 1.72 F 1.65
Hz ppm Int.3822.94 9.566 105 3822.48 9.565 105 3821.87 9.564 105 3821.56 9.563 105 3821.26 9.562 105 3820.65 9.560 104 1360.78 3.405 648 1354.83 3.391 907 1350.56 3.380 905 1344.60 3.365 680 1338.65 3.350 39 1197.97 2.998 1000 1192.17 2.984 621 1186.83 2.970 902 729.98 1.827 101 728.61 1.824 124 724.33 1.813 295 723.11 1.810 312 717.62 1.796 636 712.28 1.783 574 708.77 1.774 324 706.63 1.769 332 696.11 1.742 348 695.34 1.740 341 691.07 1.730 517 685.27 1.715 680 680.24 1.703 394 674.29 1.688 215 670.93 1.679 310 669.56 1.676 292 665.13 1.665 513 662.38 1.658 427 660.25 1.653 625 657.96 1.647 454 655.06 1.640 466 650.63 1.628 220 649.26 1.625 239
in CDCl3
KBr disc
nujol mull
