Benzyltrimethylammonium iodide(4525-46-6) MS
Product NameBenzyltrimethylammonium iodide
CAS4525-46-6
Molecular FormulaC10H16IN
Molecular Weight277.15
InChIInChI=1S/C10H16N.HI/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKey LRRJQNMXIDXNIM-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)C[N+](C)(C)C.[I-]
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MassMS-NW-9014 benzyltrimethylammonium iodide C10H16IN (Mass of molecular ion: 277)
Source Temperature: 210 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 4.2 18.0 2.1 28.0 1.4 29.0 1.3 30.0 7.7 38.0 1.1 39.0 5.3 40.0 1.0 41.0 2.0 42.0 6.1 43.0 2.0 44.0 2.1 50.0 1.6 51.0 2.8 52.0 1.3 57.0 2.0 58.0 36.8 59.0 11.7 62.0 1.4 63.0 4.0 64.0 1.3 65.0 13.2 89.0 3.7 90.0 2.0 91.0 100.0 92.0 8.3 127.0 2.0 134.0 2.6 135.0 4.1 142.0 3.2 218.0 2.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H16 I N 0.041 g : 0.5 ml DMSO-d6 benzyltrimethylammonium iodide 
Assign. Shift(ppm)
A 7.593 B 7.55 C 7.54 D 4.648 E 3.090
Hz ppm Int.3040.04 7.607 54 3038.45 7.603 72 3036.50 7.598 47 3035.64 7.596 47 3033.08 7.590 108 3030.76 7.584 149 3024.41 7.568 66 3020.87 7.559 107 3018.80 7.554 234 3016.85 7.549 118 3015.14 7.545 58 3013.31 7.540 59 3011.35 7.535 101 3007.69 7.526 21 3005.98 7.522 26 1858.64 4.651 182 1856.08 4.645 138 1235.11 3.091 1000
in DMSO-d6
KBr disc
nujol mull
