3-Methyl-2-pyrazolin-5-one(108-26-9) MS
Product Name3-Methyl-2-pyrazolin-5-one
CAS108-26-9
Molecular FormulaC4H6N2O
Molecular Weight98.1
InChIInChI=1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)
InChIKey NHLAPJMCARJFOG-UHFFFAOYSA-N
SmilesN1=C(C)CC(=O)N1
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MassMS-NW-5510 3-methyl-5-pyrazolone C4H6N2O (Mass of molecular ion: 98)
Source Temperature: 140 °C Sample Temperature: 80 °C Direct, 75 eV
14.0 1.3 15.0 3.8 26.0 4.5 27.0 7.0 28.0 6.9 29.0 8.0 30.0 1.6 32.0 3.4 37.0 4.5 38.0 7.7 39.0 34.4 40.0 9.2 41.0 50.8 42.0 8.2 43.0 2.9 44.0 1.1 51.0 1.4 52.0 1.7 53.0 2.0 54.0 12.1 55.0 4.6 56.0 15.2 57.0 1.4 67.0 14.8 68.0 2.6 69.0 12.7 70.0 13.3 81.0 1.0 97.0 11.7 98.0 100.0 99.0 5.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C4 H6 N2 O 0.038 g : 0.5 ml DMSO-d6 3-methyl-5-pyrazolone 
Assign. Shift(ppm)
A 10.5 B 5.239 C 2.098
Hz ppm Int.2094.14 5.240 336 2093.41 5.239 313 837.80 2.097 1000 837.07 2.095 838
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
