N-Acetyl-DL-methionine(1115-47-5) IR2
Product NameN-Acetyl-DL-methionine
CAS1115-47-5
Molecular FormulaC7H13NO3S
Molecular Weight191.25
InChIInChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChIKey XUYPXLNMDZIRQH-LURJTMIESA-N
SmilesC(O)(=O)[C@H](CCSC)NC(C)=O
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MassMS-NW-4759 N-acetyl-DL-methionine C7H13NO3S (Mass of molecular ion: 191)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
14.0 1.2 15.0 9.7 17.0 2.0 18.0 10.9 26.0 1.1 27.0 8.6 28.0 17.0 29.0 3.1 30.0 5.4 35.0 4.9 39.0 3.7 40.0 1.0 41.0 10.6 42.0 8.6 43.0 90.6 44.0 10.6 45.0 8.8 46.0 3.8 47.0 10.9 48.0 3.2 49.0 3.0 54.0 4.1 55.0 5.8 56.0 43.2 57.0 37.0 58.0 2.0 59.0 3.6 60.0 7.4 61.0 55.1 62.0 4.6 63.0 2.7 68.0 1.9 70.0 1.8 71.0 9.1 72.0 1.9 73.0 2.6 74.0 25.8 75.0 45.1 76.0 2.0 77.0 1.9 83.0 4.2 84.0 4.5 85.0 2.0 86.0 3.8 87.0 6.2 88.0 21.6 89.0 1.5 97.0 1.3 98.0 6.4 99.0 100.0 100.0 10.7 101.0 3.4 102.0 10.4 103.0 1.0 104.0 9.4 112.0 15.5 113.0 1.2 114.0 3.1 116.0 3.7 117.0 96.9 118.0 5.2 125.0 3.0 130.0 19.5 131.0 5.9 132.0 2.6 144.0 6.8 146.0 1.1 148.0 3.8 149.0 1.3 173.0 5.1 191.0 31.3 192.0 3.1 193.0 1.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H13 N O3 S 0.040 g : 0.5 ml DMSO-d6 N-acetyl-DL-methionine 
Assign. Shift(ppm)
A 8.16 B 4.284 C 2.48 D 2.040 E *1 1.93 F 1.850 G *1 1.82 SIGNAL C OVERLAPPED BY SOLVENT PEAKS
Hz ppm Int.3263.11 8.165 53 3255.42 8.146 54 1715.17 4.292 30 1714.07 4.289 35 1710.78 4.281 33 1709.49 4.278 31 1005.77 2.517 43 1003.94 2.513 56 1001.92 2.507 70 996.24 2.493 68 992.95 2.485 50 988.37 2.474 74 981.22 2.456 40 815.64 2.041 1000 771.50 1.931 30 739.63 1.851 712 732.30 1.833 37
in DMSO-d6
KBr disc
nujol mull
