哌啶基乙腈(3010-03-5)質(zhì)譜(MS)

產(chǎn)品名稱:哌啶基乙腈

CAS:3010-03-5

分子式:C7H12N2

分子量: 124.18

InChI:InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2

InChIKey: CLVBVRODHJFTGF-UHFFFAOYSA-N

Smiles:N1(CC#N)CCCCC1

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-4780          
piperidinoacetonitrile
C7H12N2             (Mass of molecular ion:    124)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.1
      26.0       2.1
      27.0      11.1
      28.0       9.0
      29.0       5.8
      30.0       2.3
      39.0       7.7
      40.0       5.7
      41.0      23.6
      42.0      23.3
      43.0      19.0
      44.0       1.7
      51.0       1.3
      52.0       2.2
      53.0       2.7
      54.0       5.0
      55.0      14.2
      56.0       8.7
      57.0       6.4
      66.0       1.2
      67.0      10.8
      68.0      10.7
      69.0       9.0
      70.0       2.6
      79.0       2.1
      80.0       1.6
      81.0       1.8
      82.0      21.8
      83.0      27.6
      84.0      12.0
      85.0       1.2
      94.0       1.4
      95.0       7.0
      96.0      15.1
      97.0       5.9
      98.0       5.4
     109.0       3.0
     123.0     100.0
     124.0      38.6
     125.0       3.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₂ N₂	0.05 ml : 0.5 ml CDCl₃
piperidinoacetonitrile

    Assign.     Shift(ppm)

      A             3.502
      B             2.520
      C             1.626
      D             1.454

     Hz     ppm     Int.

   1399.78   3.503   1000
   1396.97   3.496     65
   1396.00   3.494     40
   1012.57   2.534    301
   1007.20   2.521    364
   1001.59   2.507    274
    661.38   1.655    127
    655.64   1.641    235
    650.02   1.627    321
    644.29   1.613    257
    638.67   1.599    137
    591.80   1.481     62
    585.69   1.466    123
    580.08   1.452    145
    574.10   1.437     83
    568.48   1.423     34

in CDCl3