N-ACETONYLPYRIDINIUM BROMIDE(17282-41-6) IR2
Product NameN-ACETONYLPYRIDINIUM BROMIDE
CAS17282-41-6
Molecular FormulaC8H10BrNO
Molecular Weight216.08
InChIInChI=1S/C8H10NO.BrH/c1-8(10)7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3;1H/q+1;/p-1
InChIKey RBFIDROZWYVUGX-UHFFFAOYSA-M
Smiles[N+]1(CC(=O)C)C=CC=CC=1.[Br-]
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MassMS-NW-7170 1-acetonylpyridinium bromide C8H10BrNO (Mass of molecular ion: 215)
Source Temperature: 230 °C Sample Temperature: 170 °C Direct, 75 eV
14.0 2.0 15.0 5.0 25.0 1.4 26.0 8.8 27.0 8.7 28.0 2.4 29.0 4.4 37.0 3.4 38.0 3.9 39.0 8.6 40.0 1.0 41.0 1.3 42.0 11.7 43.0 100.0 44.0 2.4 49.0 3.4 50.0 15.0 51.0 21.6 52.0 48.9 53.0 6.1 65.0 4.1 75.0 1.5 76.0 1.2 78.0 9.9 79.0 79.9 80.0 6.7 81.0 3.8 82.0 6.4 92.0 1.0 93.0 6.9 95.0 6.3 120.0 4.5 121.0 1.6 123.0 1.6 134.0 1.9 135.0 5.7 136.0 10.0 138.0 9.7
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C8 H10 Br N O 0.044 g : 0.5 ml DMSO-d6 1-acetonylpyridinium bromide 
Assign. Shift(ppm)
A 9.011 B 8.728 C 8.274 D 5.990 E 2.352 90MHZ : HSP-05-578 IN D2O
Hz ppm Int.3605.50 9.022 133 3604.28 9.019 157 3598.94 9.006 163 3597.56 9.002 135 3497.47 8.752 29 3496.09 8.748 50 3494.87 8.745 28 3489.53 8.732 57 3488.31 8.729 106 3486.94 8.725 53 3481.75 8.712 36 3480.53 8.709 60 3479.16 8.706 31 3313.75 8.292 116 3307.04 8.275 140 3305.97 8.273 133 3300.93 8.260 47 3299.26 8.256 101 2393.95 5.991 460 939.94 2.352 1000
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1H NMR 89.56 MHz C8 H10 Br N O 0.045 g : 0.5 ml D2O 1-acetonylpyridinium bromide Assign. Shift(ppm)
A 8.71 B 8.68 C 8.16 D 4.724 E 2.469 400MHZ : HSP-43-865 IN DMSO-D6
Hz ppm Int.784.50 8.760 113 783.63 8.750 83 781.75 8.729 55 778.88 8.697 115 778.00 8.687 104 777.19 8.678 151 771.00 8.609 53 769.75 8.595 43 737.75 8.238 60 736.06 8.219 30 731.56 8.169 67 728.63 8.136 38 724.06 8.085 34 723.75 8.082 35 423.25 4.726 1000 221.31 2.472 870
in DMSO-d6
in D2O
KBr disc
nujol mull
