Trigonelline(535-83-1) MS
Product NameTrigonelline
CAS535-83-1
Molecular FormulaC7H7NO2
Molecular Weight137.14
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N
SmilesC1(C([O-])=O)=CC=C[N+](C)=C1
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MassMS-NW-2151 1-methylpyridinium 3-carboxylate C7H7NO2 H2O (Mass of molecular ion: 137)
Source Temperature: 210 °C Sample Temperature: 230 °C Direct, 75 eV
12.0 1.2 15.0 1.6 16.0 3.7 17.0 1.4 18.0 6.7 22.0 1.3 26.0 1.2 27.0 2.2 28.0 11.0 29.0 1.2 30.0 6.0 31.0 3.7 39.0 1.9 41.0 1.5 42.0 2.8 44.0 100.0 45.0 1.2 50.0 1.7 51.0 3.3 52.0 4.9 53.0 2.2 67.0 1.1 78.0 3.7 79.0 7.8 80.0 1.0 93.0 2.0 94.0 14.4 95.0 5.7 106.0 2.0 135.0 1.7 137.0 1.1 156.0 1.6
400 MHz in D2O
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1H NMR 399.65 MHz C7 H7 N O2 0.042 g : 0.5 ml D2O 1-methylpyridinium-3-carboxylate 
Assign. Shift(ppm)
A 9.157 B 8.892 C 8.855 D 8.127 E 4.498
Hz ppm Int.3659.91 9.158 220 3556.88 8.900 124 3550.78 8.885 130 3544.56 8.870 91 3543.33 8.867 133 3536.50 8.849 95 3535.28 8.846 139 3254.88 8.145 79 3248.54 8.129 93 3247.07 8.125 94 3240.72 8.109 73 1797.61 4.498 1000
in D2O
KBr disc
nujol mull
4880 A,200 M,powder
