Cyanoacetic acid(372-09-8) MS
Product NameCyanoacetic acid
CAS372-09-8
Molecular FormulaC3H3NO2
Molecular Weight85.06
InChIInChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
InChIKey MLIREBYILWEBDM-UHFFFAOYSA-N
SmilesC(O)(=O)CC#N
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MassMS-NW-1851 cyanoacetic acid C3H3NO2 (Mass of molecular ion: 85)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
12.0 4.4 13.0 1.6 14.0 7.2 15.0 1.3 16.0 5.7 17.0 1.0 18.0 5.2 22.0 1.1 24.0 1.1 25.0 2.1 26.0 2.3 27.0 1.5 28.0 7.9 38.0 11.7 39.0 18.6 40.0 50.0 41.0 94.9 42.0 2.5 44.0 100.0 45.0 1.1
parameter in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 300 MHz C3 H3 N O2 0.040 g : 0.5 ml DMSO-d6 cyanoacetic acid 
Parameter ppm Hz
D(A) 3.844
Hz ppm Int.1153.20 3.844 1000
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1H NMR 89.56 MHz C3 H3 N O2 0.070 g : 0.5 ml DMSO-d6 cyanoacetic acid Assign. Shift(ppm)
A 12. B 3.823
Hz ppm Int.346.48 3.869 26 342.58 3.826 1000 338.48 3.780 30 337.60 3.770 26
in D2O
KBr disc
liquid film
4880 A,200 M,powder
UV PHOTOLYSIS IN H2O, H2O2, 30C
