(2E)-3-(1H-Imidazole-4-yl)propenoic acid(3465-72-3) MS
Product Name(2E)-3-(1H-Imidazole-4-yl)propenoic acid
CAS3465-72-3
Molecular FormulaC6H6N2O2
Molecular Weight138.12
InChIInChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-N
SmilesC(O)(=O)/C=C/C1NC=NC=1
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MassMS-NW-1964 trans-3-(4-imidazolyl)acrylic acid C6H6N2O2 (Mass of molecular ion: 138)
Source Temperature: 140 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 3.4 26.0 2.0 27.0 4.3 28.0 25.1 29.0 2.9 37.0 7.2 38.0 21.1 39.0 51.2 40.0 12.1 41.0 11.5 42.0 1.2 44.0 2.4 45.0 4.9 46.5 2.3 50.0 1.4 51.0 1.9 52.0 4.2 53.0 1.6 54.0 4.5 55.0 7.5 63.0 1.2 64.0 2.8 65.0 14.8 66.0 20.7 67.0 5.7 68.0 24.0 69.0 1.5 81.0 2.7 82.0 1.2 83.0 1.0 84.0 1.6 92.0 19.5 93.0 60.9 94.0 100.0 95.0 6.9 109.0 1.8 110.0 1.7 120.0 33.3 121.0 12.6 122.0 1.0 138.0 63.1 139.0 5.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H6 N2 O2 0.040 g : 0.5 ml DMSO-d6 trans-3-(4-imidazolyl)acrylic acid 
Assign. Shift(ppm)
A 11. B *1 7.822 C *1 7.530 D 7.508 E 6.326
Hz ppm Int.3126.22 7.823 860 3021.24 7.560 25 3020.51 7.558 26 3020.02 7.557 26 3009.52 7.531 1000 3001.71 7.511 28 3001.22 7.510 27 2993.16 7.490 605 2535.89 6.346 686 2520.26 6.307 636
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
