N-FORMYL-L-METHIONINE(4289-98-9) IR2
Product NameN-FORMYL-L-METHIONINE
CAS4289-98-9
Molecular FormulaC6H11NO3S
Molecular Weight177.22
InChIInChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-N
SmilesC(O)(=O)[C@H](CCSC)NC=O
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MassMS-NW-2292 N-formyl-L-methionine C6H11NO3S (Mass of molecular ion: 177)
Source Temperature: 220 °C Sample Temperature: 180 °C Direct, 75 eV
12.0 1.1 14.0 2.3 15.0 8.6 16.0 1.5 17.0 7.2 18.0 36.2 19.0 1.0 25.0 1.5 26.0 11.9 27.0 31.6 28.0 59.1 29.0 14.7 30.0 9.1 31.0 1.1 32.0 2.0 33.0 1.9 34.0 2.4 35.0 10.8 37.0 2.4 38.0 3.4 39.0 14.9 40.0 5.7 41.0 29.8 42.0 13.8 43.0 4.6 44.0 28.3 45.0 37.5 46.0 17.0 47.0 52.2 48.0 29.1 49.0 6.6 50.0 2.1 51.0 3.0 52.0 7.5 53.0 6.6 54.0 19.6 55.0 16.7 56.0 38.4 57.0 16.8 58.0 2.7 59.0 8.2 60.0 3.8 61.0 100.0 62.0 23.1 63.0 5.5 64.0 2.1 66.0 2.0 67.0 4.4 68.0 3.1 69.0 1.1 70.0 8.5 71.0 3.6 72.0 3.1 73.0 3.7 74.0 16.7 75.0 90.3 76.0 4.7 77.0 4.6 83.0 9.4 84.0 22.6 85.0 85.1 86.0 10.7 87.0 9.0 88.0 13.1 89.0 1.9 90.0 1.0 98.0 17.4 99.0 3.3 100.0 2.7 101.0 2.1 102.0 4.2 103.0 72.5 104.0 5.7 111.0 7.4 112.0 2.7 113.0 1.2 114.0 5.2 115.0 3.0 116.0 16.9 117.0 2.9 129.0 1.6 130.0 5.9 131.0 4.0 132.0 3.7 159.0 4.8 177.0 23.9 178.0 1.7 179.0 1.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H11 N O3 S 0.040 g : 0.5 ml DMSO-d6 N-formyl-L-methionine 
Assign. Shift(ppm)
A 8.41 B 8.056 C 4.39 D 3.37 E 2.46 F 2.040 G *1 1.978 J *1 1.848 D-PEAK INCLUDES H2O.
Hz ppm Int.3365.33 8.421 52 3357.24 8.401 52 3219.91 8.057 166 1755.68 4.394 55 1751.10 4.382 54 1348.42 3.375 693 993.65 2.487 148 990.30 2.478 110 986.48 2.469 124 979.00 2.450 64 815.58 2.041 1000
in DMSO-d6
KBr disc
nujol mull
