DL-ISOSERINE(632-12-2) MS
Product NameDL-ISOSERINE
CAS632-12-2
Molecular FormulaC3H7NO3
Molecular Weight105.09
InChIInChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)
InChIKey BMYNFMYTOJXKLE-UHFFFAOYSA-N
SmilesC(O)(=O)C(CN)O
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MassMS-NW-5053 (+-)-3-amino-2-hydroxypropionic acid C3H7NO3 (Mass of molecular ion: 105)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 3.9 17.0 1.2 18.0 6.9 27.0 1.5 28.0 11.6 29.0 5.0 30.0 100.0 31.0 2.5 41.0 2.2 42.0 9.3 43.0 5.1 44.0 5.4 45.0 2.5 58.0 2.7 59.0 1.2 60.0 8.6 76.0 1.1
parameter in D2O
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1H NMR 300 MHz C3 H7 N O3 saturated in D2O (+-)-3-amino-2-hydroxypropionic acid 
Parameter ppm Hz
D(A) 4.224 D(B) *1 3.329 D(C) *1 3.145 J(A,B) 4.4 J(A,C) 8.0 J(B,C) -13.0
Hz ppm Int.1273.47 4.245 766 1269.04 4.230 801 1265.51 4.218 814 1261.08 4.204 830 1008.15 3.360 618 1003.73 3.346 611 995.15 3.317 1000 990.73 3.302 957 953.18 3.177 1000 945.22 3.151 947 940.19 3.134 627 932.22 3.107 599
KBr disc
nujol mull
