Ammonium benzoate(1863-63-4) 13C NMR
Product NameAmmonium benzoate
CAS1863-63-4
Molecular FormulaC7H9NO2
Molecular Weight139.15
InChIInChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKey VWSRWGFGAAKTQG-UHFFFAOYSA-N
SmilesC1(C(=O)O)=CC=CC=C1.N
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MassMS-NW-0324 ammonium benzoate C7H9NO2 (Mass of molecular ion: 139)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
16.0 4.5 17.0 6.2 27.0 1.8 37.0 2.3 38.0 4.1 38.5 1.8 39.0 4.4 45.0 1.8 47.0 1.0 49.0 1.6 50.0 13.2 51.0 24.1 52.0 4.1 52.5 2.0 61.0 1.3 65.0 2.0 66.0 1.3 73.0 1.4 74.0 5.2 75.0 2.9 76.0 4.7 77.0 61.0 78.0 6.0 94.0 2.7 104.0 1.1 105.0 100.0 106.0 7.9 122.0 84.5 123.0 6.7
90 MHz in D2O
400 MHz in D2O
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1H NMR 89.56 MHz C7 H9 N O2 0.045 g : 0.5 ml D2O ammonium benzoate 
Assign. Shift(ppm)
A 7.89 B 7.58 to 7.380 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.716.06 7.996 41 712.81 7.960 456 710.75 7.937 488 709.13 7.918 189 707.69 7.902 377 706.69 7.891 376 706.13 7.885 457 705.31 7.876 341 703.75 7.858 478 703.00 7.850 798 701.13 7.829 137 700.44 7.821 105 698.88 7.804 54 697.69 7.791 77 696.75 7.780 37 695.63 7.768 61 683.44 7.632 37 679.25 7.585 128 677.75 7.568 246 676.88 7.558 171 675.13 7.539 1000 672.94 7.514 999 669.88 7.480 474 668.50 7.465 364 667.63 7.455 523 665.44 7.431 135 664.56 7.421 159 663.00 7.403 147 661.38 7.385 60 660.31 7.373 82 659.00 7.359 70 658.38 7.352 62
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1H NMR 399.65 MHz C7 H9 N O2 0.037 g : 0.5 ml D2O ammonium benzoate Assign. Shift(ppm)
A 7.894 B 7.547 C 7.486 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.3161.74 7.912 126 3159.67 7.907 804 3159.06 7.905 811 3158.33 7.903 840 3157.59 7.901 627 3156.86 7.900 540 3154.30 7.893 262 3153.56 7.891 300 3152.10 7.888 871 3151.49 7.886 939 3150.02 7.882 870 3026.37 7.573 126 3025.63 7.571 156 3024.17 7.568 119 3021.61 7.561 105 3020.87 7.559 122 3018.55 7.553 513 3016.72 7.549 244 3015.99 7.547 230 3013.18 7.540 211 3012.33 7.538 302 3011.72 7.536 372 3010.99 7.535 458 3010.25 7.533 284 3009.52 7.531 296 2998.66 7.504 772 2997.92 7.502 684 2996.58 7.499 442 2990.48 7.483 1000 2985.72 7.471 155 2984.99 7.470 187 2984.13 7.467 309 2983.40 7.466 398 2982.06 7.462 284
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
