Molecular FormulaC3H7NO2
Molecular Weight89.09
InChIInChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N
SmilesC(CN)C(=O)O
Mass
MS-NW-8145 beta-alanine C3H7NO2 (Mass of molecular ion: 89)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 1.8 17.0 2.0 18.0 9.1 27.0 3.0 28.0 11.2 29.0 1.7 30.0 100.0 31.0 1.8 40.0 1.0 41.0 1.7 42.0 7.5 43.0 11.3 44.0 4.6 45.0 2.9 46.0 1.4 55.0 1.0 60.0 1.1 70.0 4.6 89.0 4.0
400 MHz in D2O
90 MHz in D2O
1H NMR | 399.65 MHz |
C3 H7 N O2 | 0.039 g : 0.5 ml D2O |
beta-alanine |
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Assign. Shift(ppm) |
Hz ppm Int.
1278.20 3.199 492 1271.48 3.182 1000 1264.77 3.165 521 1029.05 2.575 450 1022.46 2.559 826 1015.63 2.542 389
1H NMR | 89.56 MHz |
C3 H7 N O2 | 0.039 g : 0.5 ml D2O |
beta-alanine |
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Assign. Shift(ppm) |
Hz ppm Int.
292.32 3.264 408 285.40 3.187 1000 278.99 3.116 698 235.24 2.627 625 228.66 2.554 921 222.08 2.480 375
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
β-Alanine(107-95-9) IR1 Atlas of Related Products
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