2964-09-2

苯甲酰氯化胆碱(2964-09-2)红外图谱(IR2)

产品名称:苯甲酰氯化胆碱

CAS:2964-09-2

分子式:C12H18ClNO2

分子量: 243.73

InChI:InChI=1S/C12H18NO2.ClH/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1

InChIKey: QVFHQENRNSAHEK-UHFFFAOYSA-M

Smiles:C1(=CC=CC=C1)C(=O)OCC[N+](C)(C)C.[Cl-]

Mass

MS-NW-9288          
benzoylcholine chloride
C12H18ClNO2         (Mass of molecular ion:    243)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       3.5
      17.0       1.6
      18.0       8.8
      27.0       1.7
      28.0       2.8
      29.0       1.6
      30.0       5.7
      39.0       1.1
      41.0       1.1
      42.0       9.5
      43.0       3.8
      44.0       3.0
      49.0       1.7
      50.0      21.6
      51.0       7.7
      52.0       6.7
      55.0       1.3
      56.0       6.3
      57.0       1.8
      58.0     100.0
      59.0       4.6
      70.0       2.3
      71.0      25.7
      72.0       1.8
      76.0       1.0
      77.0      17.0
      78.0       1.5
     105.0      19.0
     106.0       1.5
     122.0       9.7

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₈ Cl N O₂	0.039 g : 0.5 ml DMSO-d₆
benzoylcholine chloride

    Assign.     Shift(ppm)

      A             8.037
      B             7.711
      C             7.578
      D             4.752
      E             3.973
      F             3.309

     Hz     ppm     Int.

   3215.45   8.046    118
   3208.37   8.028    131
   3207.03   8.025    108
   3090.45   7.733     27
   3082.89   7.714     68
   3075.56   7.696     46
   3074.34   7.693     29
   3035.64   7.596     92
   3027.71   7.576    139
   3020.02   7.557     63
   1899.54   4.754     63
   1897.71   4.749     62
   1592.16   3.984     71
   1590.45   3.980     67
   1587.77   3.973     71
   1585.21   3.967     64
   1583.25   3.962     67
   1332.52   3.335     23
   1322.39   3.309   1000

¹H NMR	89.56 MHz
C₁₂ H₁₈ Cl N O₂	0.043 g : 0.5 ml DMSO-d₆
benzoylcholine chloride

    Assign.     Shift(ppm)

      A             8.02
      B             7.66
      C             7.60
      D             4.74
      E             3.94
      F             3.288

     Hz     ppm     Int.

    724.06   8.085     70
    722.44   8.067     87
    720.88   8.050     35
    720.44   8.045     32
    716.38   7.999     94
    714.38   7.977    120
    692.00   7.727     38
    691.25   7.719     44
    687.00   7.671     54
    685.13   7.650     98
    684.13   7.639    111
    683.56   7.633    124
    681.94   7.615     51
    679.25   7.585     37
    677.75   7.568     44
    676.69   7.556     80
    676.25   7.551     88
    670.25   7.484     31
    422.75   4.721     44
    357.56   3.993     60
    355.75   3.973     48
    353.13   3.943     54
    350.75   3.917     45
    350.56   3.915     45
    348.50   3.892     47
    294.44   3.288   1000

in DMSO-d6