Betamipron(3440-28-6) IR1
Product NameBetamipron
CAS3440-28-6
Molecular FormulaC10H11NO3
Molecular Weight193.2
InChIInChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChIKey CWXYHOHYCJXYFQ-UHFFFAOYSA-N
SmilesC1(=CC=CC=C1)C(=O)NCCC(=O)O
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MassMS-NW-2494 N-benzoyl-beta-alanine C10H11NO3 (Mass of molecular ion: 193)
Source Temperature: 190 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 3.6 27.0 1.8 28.0 1.3 50.0 3.0 51.0 10.0 70.0 1.7 76.0 2.3 77.0 37.4 78.0 3.2 88.0 17.5 103.0 4.1 104.0 1.8 105.0 100.0 106.0 7.7 133.0 1.9 134.0 1.2 147.0 4.1 148.0 2.1 175.0 4.0 176.0 1.7 192.0 1.4 193.0 14.0 194.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H11 N O3 0.041 g : 0.5 ml DMSO-d6 N-benzoyl-beta-alanine 
Assign. Shift(ppm)
A 12.26 B 8.55 C 7.852 D 7.521 E 7.466 F 3.488 G 2.541
Hz ppm Int.4900.07 12.261 223 3423.56 8.567 148 3418.44 8.554 258 3413.12 8.541 145 3141.67 7.862 717 3134.71 7.844 804 3133.25 7.840 627 3016.75 7.549 76 3015.47 7.546 129 3014.37 7.543 99 3010.89 7.534 112 3008.33 7.528 414 3005.95 7.522 163 3002.28 7.513 250 3001.00 7.510 375 2999.72 7.506 231 2995.87 7.497 56 2990.19 7.483 632 2983.97 7.467 472 2982.50 7.463 794 2977.19 7.450 163 2975.54 7.446 313 2974.26 7.443 214 1404.15 3.514 238 1397.01 3.496 553 1391.52 3.482 559 1384.37 3.464 268 1377.78 3.448 38 1377.41 3.447 38 1377.05 3.446 37 1376.13 3.444 36 1375.76 3.443 35 1375.03 3.441 34 1373.93 3.438 32 1372.83 3.436 30 1029.21 2.576 38 1023.53 2.562 513 1016.39 2.544 1000 1009.25 2.526 769 994.96 2.490 30
in DMSO-d6
KBr disc
nujol mull
