3-Pyridylacetic acid hydrochloride(6419-36-9) MS
Product Name3-Pyridylacetic acid hydrochloride
CAS6419-36-9
Molecular FormulaC7H8ClNO2
Molecular Weight173.6
InChIInChI=1S/C7H7NO2.ClH/c9-7(10)4-6-2-1-3-8-5-6;/h1-3,5H,4H2,(H,9,10);1H
InChIKey XVCCOEWNFXXUEV-UHFFFAOYSA-N
SmilesC(O)(=O)CC1=CC=CN=C1.[H]Cl
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MassMS-NW-9271 (3-pyridyl)acetic acid hydrochloride C7H7NO2 HCl (Mass of molecular ion: 137)
Source Temperature: 210 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 1.9 28.0 1.5 35.0 2.3 36.0 33.1 37.0 1.4 38.0 11.2 39.0 14.0 40.0 1.9 45.0 1.8 46.0 1.5 51.0 1.5 52.0 1.0 53.0 1.0 62.0 1.3 63.0 4.7 64.0 3.3 65.0 36.1 66.0 7.7 67.0 1.8 91.0 8.4 92.0 95.7 93.0 19.5 94.0 1.1 119.0 7.6 120.0 1.4 137.0 100.0 138.0 10.5
400 MHz in DMSO-d6
90 MHz in D2O
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1H NMR 399.65 MHz C7 H7 N O2 0.041 g : 0.5 ml DMSO-d6 (3-pyridyl)acetic acid hydrochloride 
Assign. Shift(ppm)
A 8.937 B 8.892 C 8.577 D 8.095 E 4.013
Hz ppm Int.3571.94 8.938 278 3556.56 8.900 185 3551.22 8.886 188 3433.69 8.592 115 3432.19 8.588 173 3430.70 8.585 118 3425.78 8.572 130 3424.07 8.568 188 3422.58 8.564 125 3242.01 8.113 167 3236.25 8.098 174 3233.89 8.092 165 3228.13 8.078 150 1604.34 4.015 1000
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1H NMR 89.56 MHz C7 H7 N O2 0.036 g : 0.5 ml D2O (3-pyridyl)acetic acid hydrochloride Assign. Shift(ppm)
A 8.80 B 8.77 C 8.601 D 8.100 F 4.059 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.787.63 8.795 681 782.00 8.732 322 776.44 8.670 183 774.81 8.652 234 773.25 8.634 144 768.19 8.578 227 766.56 8.560 300 765.06 8.543 178 731.50 8.168 213 725.50 8.101 199 723.88 8.083 176 717.38 8.011 131 363.63 4.061 1000
in D2O
in DMSO-d6
KBr disc
nujol mull
