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
Mass
MS-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
1H NMR | 300 MHz |
C3 H3 N O2 | 0.040 g : 0.5 ml DMSO-d6 |
cyanoacetic acid |
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Parameter ppm Hz |
Hz ppm Int.
1153.20 3.844 1000
1H NMR | 89.56 MHz |
C3 H3 N O2 | 0.070 g : 0.5 ml DMSO-d6 |
cyanoacetic acid |
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Assign. Shift(ppm) |
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
Cyanoacetic acid(372-09-8) MS Atlas of Related Products
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