Histamine(51-45-6) 1H NMR
Molecular FormulaC5H9N3
Molecular Weight111.15
InChIInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-N
SmilesC1NC(CCN)=CN=1
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MassMS-NW-5361 4-(2-aminoethyl)imidazole C5H9N3 (Mass of molecular ion: 111)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.0 26.0 1.9 27.0 4.1 28.0 21.7 29.0 2.1 30.0 41.8 38.0 1.3 39.0 3.2 40.0 2.8 41.0 3.6 42.0 2.8 43.0 1.0 44.0 1.3 52.0 2.9 53.0 1.7 54.0 14.3 55.0 12.4 56.0 2.7 81.0 30.9 82.0 100.0 83.0 6.3 93.0 1.3 94.0 1.3 111.0 3.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H9 N3 0.034 g : 0.5 ml CDCl3 4-(2-aminoethyl)imidazole 
Assign. Shift(ppm)
A 7.538 B 6.804 C 4.9 D 2.97 E 2.75
Hz ppm Int.675.25 7.540 1000 609.56 6.807 948 441.31 4.928 259 275.50 3.077 215 275.13 3.073 218 273.44 3.054 278 269.88 3.014 369 269.38 3.008 370 267.31 2.985 910 264.63 2.955 292 261.63 2.922 855 250.81 2.801 818 245.31 2.740 807 240.81 2.689 247 240.31 2.684 260 239.69 2.677 294 239.06 2.670 289 237.56 2.653 259
in CDCl3
KBr disc
