DL-2-FLUORO-3-ALANINE(3821-81-6) MS
Product NameDL-2-FLUORO-3-ALANINE
CAS3821-81-6
Molecular FormulaC3H6FNO2
Molecular Weight107.08
InChIInChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
InChIKey OJQNRNQELNLWHH-UHFFFAOYSA-N
SmilesC(O)(=O)C(F)CN
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MassMS-NW-2996 alpha-fluoro-beta-alanine C3H6FNO2 (Mass of molecular ion: 107)
Source Temperature: 230 °C Sample Temperature: 200 °C Direct, 75 eV
14.0 2.2 15.0 7.6 17.0 1.9 18.0 7.3 20.0 3.7 26.0 2.1 27.0 4.7 28.0 14.2 29.0 1.9 30.0 100.0 31.0 1.7 33.0 1.6 36.0 1.1 39.0 1.4 40.0 4.1 41.0 13.3 42.0 14.3 43.0 2.6 44.0 5.8 45.0 3.7 46.0 1.9 60.0 3.1 61.0 1.9 62.0 2.6 69.0 5.1 70.0 1.2 87.0 3.5
400 MHz in D2O
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1H NMR 399.65 MHz C3 H6 F N O2 0.043 g : 0.5 ml D2O alpha-fluoro-beta-alanine 
Assign. Shift(ppm)
A 5.100 B *1 3.542 C *1 3.396 H2O SIGNAL REMOVED
Hz ppm Int.2070.56 5.181 885 2067.38 5.173 897 2061.89 5.160 941 2058.72 5.152 890 2020.02 5.055 926 2016.85 5.047 951 2011.35 5.033 1000 2008.18 5.025 963 1440.06 3.604 597 1437.01 3.596 601 1434.08 3.589 47 1433.47 3.587 38 1432.37 3.585 33 1431.52 3.582 32 1430.91 3.581 38 1426.03 3.569 919 1422.97 3.561 896 1418.21 3.549 41 1417.85 3.548 40 1417.36 3.547 38 1416.75 3.545 37 1416.26 3.544 37 1415.53 3.542 40 1411.50 3.532 578 1408.33 3.524 572 1404.42 3.515 37 1404.05 3.514 36 1403.32 3.512 38 1402.71 3.510 38 1401.25 3.507 50 1397.46 3.497 959 1394.29 3.489 900 1390.38 3.479 51 1389.28 3.477 36 1388.67 3.475 31 1381.47 3.457 32 1380.98 3.456 31 1380.62 3.455 34 1376.10 3.444 858 1371.95 3.433 54 1371.46 3.432 54 1367.43 3.422 844 1364.87 3.416 114 1362.06 3.409 606 1358.40 3.399 929 1353.39 3.387 619 1349.85 3.378 887 1344.48 3.365 563 1341.31 3.357 54 1340.33 3.354 47 1335.82 3.343 549 1332.40 3.334 42 1331.91 3.333 43
D2O
KBr disc
nujol mull
