51-05-8

Procaine hydrochloride(51-05-8) MS

Product NameProcaine hydrochloride

CAS 51-05-8

Molecular FormulaC13H21ClN2O2

Molecular Weight272.77

InChIInChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H

InChIKey HCBIBCJNVBAKAB-UHFFFAOYSA-N

SmilesC1(=CC=C(N)C=C1)C(=O)OCCN(CC)CC.Cl

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Procaine hydrochloride(51-05-8) MS
Mass

MS-NW-8299          
2-(diethylamino)ethyl p-aminobenzoate hydrochloride
C13H20N2O2 HCl      (Mass of molecular ion:    236)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       3.4
      27.0       1.0
      28.0       2.7
      29.0       3.0
      30.0       7.8
      36.0       8.2
      38.0       2.7
      39.0       1.1
      42.0       2.8
      44.0       1.7
      56.0       3.6
      57.0       1.0
      58.0       8.4
      65.0       4.4
      70.0       1.9
      71.0       5.3
      72.0       1.2
      84.0       3.3
      86.0     100.0
      87.0       6.0
      92.0       4.8
      99.0      29.4
     100.0       2.6
     110.5       1.0
     120.0      13.2
     121.0       1.1
     137.0       1.0
     164.0       2.9

90 MHz in D2O

Procaine hydrochloride(51-05-8) MS

¹H NMR	89.56 MHz
C₁₃ H₂₀ N₂ O₂	0.037 g : 0.5 ml D₂O
2-(diethylamino)ethyl p-aminobenzoate hydrochloride

    Assign.     Shift(ppm)

      A             7.821
      B             6.833
      C             4.602
      D             3.595
      E             3.341
      F             1.369
     SOLVENT PEAK REMOVED

     Hz     ppm     Int.

    696.50   7.777    350
    616.06   6.879    340
    607.31   6.782    291
    415.75   4.643    169
    411.00   4.590    151
    405.94   4.533    163
    304.31   3.398    444
    297.06   3.317    489
    129.63   1.448    497
    122.38   1.367   1000
    115.13   1.286    428

KBr disc