3-METHYLBENZOTHIAZOLIUM IODIDE(2786-31-4) MS
Product Name3-METHYLBENZOTHIAZOLIUM IODIDE
CAS2786-31-4
Molecular FormulaC8H8INS
Molecular Weight277.13
InChIInChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
InChIKey SGYIRNXZLWJMCR-UHFFFAOYSA-M
SmilesC12C=CC=CC=1SC=[N+]2C.[I-]
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MassMS-IW-6997 3-methylbenzothiazolium iodide C8H8INS (Mass of molecular ion: 277)
Source Temperature: 190 °C Sample Temperature: 230 °C Direct, 75 eV
15.0 13.8 27.0 1.1 28.0 6.4 37.0 1.3 38.0 1.7 39.0 2.3 45.0 4.3 50.0 2.4 51.0 1.0 53.0 1.4 54.0 10.2 58.0 6.7 61.0 1.0 62.0 1.8 63.0 5.8 64.0 1.8 67.5 4.7 69.0 13.8 74.0 1.4 75.0 1.2 76.0 1.1 77.0 1.4 81.0 1.6 82.0 6.9 84.0 1.8 91.0 7.5 103.0 1.1 107.0 1.2 108.0 31.6 109.0 3.6 110.0 1.6 127.0 17.2 128.0 3.8 134.0 1.6 135.0 100.0 136.0 8.8 137.0 4.7 139.0 2.6 140.0 2.2 141.0 9.2 142.0 66.8 150.0 1.8 268.0 1.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 I N S 0.042 g : 0.5 ml DMSO-d6 3-methylbenzothiazolium iodide 
Assign. Shift(ppm)
A 10.581 B 8.570 C 8.344 D 7.958 E 7.879 F 4.44
Hz ppm Int.4228.97 10.582 276 4228.36 10.581 272 3430.18 8.583 112 3429.41 8.582 133 3428.96 8.580 137 3428.19 8.578 115 3421.94 8.563 127 3421.33 8.561 148 3420.72 8.560 140 3420.10 8.558 118 3339.23 8.356 106 3338.32 8.354 135 3330.84 8.335 122 3330.08 8.333 157 3329.16 8.331 114 3189.39 7.981 78 3188.17 7.978 84 3182.22 7.963 131 3181.00 7.960 174 3179.78 7.957 82 3173.83 7.942 116 3172.45 7.939 107 3156.59 7.899 95 3155.52 7.896 99 3148.35 7.878 142 3147.43 7.876 103 3141.02 7.860 62 3140.26 7.858 58 1774.90 4.442 1000 1774.14 4.440 963
in DMSO-d6
KBr disc
nujol mull
