BENZOYLCHOLINE CHLORIDE(2964-09-2) IR1
Product NameBENZOYLCHOLINE CHLORIDE
CAS2964-09-2
Molecular FormulaC12H18ClNO2
Molecular Weight243.73
InChIInChI=1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKey QVFHQENRNSAHEK-UHFFFAOYSA-M
SmilesC1(=CC=CC=C1)C(=O)OCC[N+](C)(C)C.[Cl-]
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MassMS-NW-9288 benzoylcholine chloride C12H18ClNO2 (Mass of molecular ion: 243)
Source Temperature: 220 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 3.5 17.0 1.6 18.0 8.8 27.0 1.7 28.0 2.8 29.0 1.6 30.0 5.7 39.0 1.1 41.0 1.1 42.0 9.5 43.0 3.8 44.0 3.0 49.0 1.7 50.0 21.6 51.0 7.7 52.0 6.7 55.0 1.3 56.0 6.3 57.0 1.8 58.0 100.0 59.0 4.6 70.0 2.3 71.0 25.7 72.0 1.8 76.0 1.0 77.0 17.0 78.0 1.5 105.0 19.0 106.0 1.5 122.0 9.7
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C12 H18 Cl N O2 0.039 g : 0.5 ml DMSO-d6 benzoylcholine chloride 
Assign. Shift(ppm)
A 8.037 B 7.711 C 7.578 D 4.752 E 3.973 F 3.309
Hz ppm Int.3215.45 8.046 118 3208.37 8.028 131 3207.03 8.025 108 3090.45 7.733 27 3082.89 7.714 68 3075.56 7.696 46 3074.34 7.693 29 3035.64 7.596 92 3027.71 7.576 139 3020.02 7.557 63 1899.54 4.754 63 1897.71 4.749 62 1592.16 3.984 71 1590.45 3.980 67 1587.77 3.973 71 1585.21 3.967 64 1583.25 3.962 67 1332.52 3.335 23 1322.39 3.309 1000
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1H NMR 89.56 MHz C12 H18 Cl N O2 0.043 g : 0.5 ml DMSO-d6 benzoylcholine chloride Assign. Shift(ppm)
A 8.02 B 7.66 C 7.60 D 4.74 E 3.94 F 3.288
Hz ppm Int.724.06 8.085 70 722.44 8.067 87 720.88 8.050 35 720.44 8.045 32 716.38 7.999 94 714.38 7.977 120 692.00 7.727 38 691.25 7.719 44 687.00 7.671 54 685.13 7.650 98 684.13 7.639 111 683.56 7.633 124 681.94 7.615 51 679.25 7.585 37 677.75 7.568 44 676.69 7.556 80 676.25 7.551 88 670.25 7.484 31 422.75 4.721 44 357.56 3.993 60 355.75 3.973 48 353.13 3.943 54 350.75 3.917 45 350.56 3.915 45 348.50 3.892 47 294.44 3.288 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
