尼可剎米(59-26-7)質(zhì)譜(MS)

產(chǎn)品名稱:尼可剎米

CAS:59-26-7

分子式:C10H14N2O

分子量: 178.23

InChI:InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3

InChIKey: NCYVXEGFNDZQCU-UHFFFAOYSA-N

Smiles:C1=NC=CC=C1C(N(CC)CC)=O

Mass

MS-NW-2216          
N,N-diethylnicotinamide
C10H14N2O           (Mass of molecular ion:    178)

   Source Temperature: 270 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      18.0       1.2
      27.0       3.9
      28.0       2.7
      29.0       5.1
      42.0       2.7
      44.0       1.7
      50.0       2.8
      51.0      13.8
      52.0       2.3
      56.0       1.9
      72.0       3.0
      77.0       1.1
      78.0      35.1
      79.0       3.1
     105.0       1.0
     106.0     100.0
     107.0       6.9
     135.0       1.4
     150.0       5.5
     151.0       1.1
     163.0       3.8
     177.0      31.0
     178.0      16.0
     179.0       1.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₄ N₂ O	0.04 ml : 0.5 ml CDCl₃
N,N-diethylnicotinamide

    Assign.     Shift(ppm)

      A             8.65
      B             8.64
      C             7.718
      D             7.357
      E             3.42
      F             1.20

     Hz     ppm     Int.

    777.50   8.682    570
    775.69   8.662    969
    774.00   8.643    770
    773.00   8.632    915
    770.88   8.608    651
    697.94   7.793    317
    696.19   7.774    418
    695.81   7.770    354
    694.00   7.749    321
    690.13   7.706    504
    688.38   7.687    622
    687.94   7.682    576
    686.19   7.662    476
    664.81   7.424    524
    663.88   7.413    520
    659.94   7.369    491
    659.06   7.359    714
    657.00   7.336    354
    656.06   7.326    341
    652.13   7.282    326
    651.19   7.271    332
    308.25   3.442    275
    123.63   1.381     69
    114.25   1.276    600
    111.94   1.250    536
    111.63   1.247    542
    107.50   1.201   1000
    101.00   1.128    565
     94.94   1.061    154
     92.00   1.028     88
     91.44   1.021     78

in CDCl3