TETRONIC ACID(4971-56-6) MS
Product NameTETRONIC ACID
CAS4971-56-6
Molecular FormulaC4H4O3
Molecular Weight100.07
InChIInChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2
InChIKey JCGNDDUYTRNOFT-UHFFFAOYSA-N
SmilesO1CC(=O)CC1=O
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MassMS-NW-7982 tetrahydrofuran-2,4-dione C4H4O3 (Mass of molecular ion: 100)
Source Temperature: 210 °C Sample Temperature: 220 °C Direct, 75 eV
13.0 1.5 14.0 4.9 15.0 2.8 18.0 1.4 26.0 2.6 27.0 1.5 28.0 3.1 29.0 8.7 30.0 3.0 41.0 4.2 42.0 100.0 43.0 24.8 69.0 2.3 72.0 8.0 100.0 35.2 101.0 1.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H4 O3 0.035 g : 0.5 ml DMSO-d6 tetrahydrofuran-2,4-dione 
Assign. Shift(ppm)
A 12.6 B 4.952 C 4.655
Hz ppm Int.1982.56 4.961 22 1980.42 4.956 329 1979.36 4.953 642 1978.07 4.950 298 1861.19 4.658 1000 1860.12 4.655 993
in DMSO-d6
KBr disc
nujol mull
