4-吡啶甲醇(586-95-8)質(zhì)譜(MS)

產(chǎn)品名稱:4-吡啶甲醇

CAS:586-95-8

分子式:C6H7NO

分子量: 109.13

InChI:InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2

InChIKey: PTMBWNZJOQBTBK-UHFFFAOYSA-N

Smiles:C1=NC=CC(CO)=C1

Mass

MS-NW-2616          
4-pyridinemethanol
C6H7NO              (Mass of molecular ion:    109)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       4.8
      27.0       9.2
      28.0       6.8
      29.0       7.0
      31.0       9.2
      37.0       3.5
      38.0       5.4
      39.0      17.7
      40.0       1.8
      41.0       2.0
      43.0       1.5
      49.0       3.1
      50.0      16.7
      51.0      34.3
      52.0      21.7
      53.0      29.7
      54.0       8.6
      55.0       3.7
      61.0       1.3
      62.0       2.2
      63.0       6.7
      64.0       6.6
      65.0       8.5
      66.0       1.3
      75.0       1.3
      76.0       1.1
      78.0      15.0
      79.0      11.7
      80.0      94.5
      81.0      10.9
      82.0       1.4
      91.0       5.9
      92.0       4.4
      93.0       2.1
     106.0       3.8
     107.0       5.7
     108.0      70.8
     109.0     100.0
     110.0       7.1

parameter in DMSO-d6

¹H NMR	300 MHz
C₆ H₇ N O	30 % in DMSO
4-pyridinemethanol

    Parameter     ppm  Hz

      D(A)         8.66
      D(B)         7.52
      D(C)         4.74
       J(A,A')         0.4
       J(A,B)          5.0
       J(A,B')         0.8
       J(A,C)          0.0
       J(A',B)         0.8
       J(A',B')        5.0
       J(A',C)         0.0
       J(B,B')         1.4
       J(B,C)          0.7
       J(B',C)         0.7
     
      D(D)         5.18
     
     BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
     66, 159 (1962)

     Hz     ppm     Int.

   2600.91   8.670    501
   2599.59   8.665    302
   2596.47   8.655    301
   2595.15   8.650    520
   2258.85   7.529    380
   2253.20   7.511    369
   1554.00   5.180    746
   1422.02   4.740   1000

in DMSO-d6