異喹啉-N-氧化物(1532-72-5)質(zhì)譜(MS)

產(chǎn)品名稱:異喹啉-N-氧化物

CAS:1532-72-5

分子式:C9H7NO

分子量: 145.16

InChI:InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H

InChIKey: RZIAABRFQASVSW-UHFFFAOYSA-N

Smiles:C1=C2C(C=CC=C2)=CC=[N+]1[O-]

Mass

MS-IW-0694          
isoquinoline 2-oxide
C9H7NO              (Mass of molecular ion:    145)

   Source Temperature: 160 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      39.0       3.2
      50.0       3.0
      51.0       5.2
      52.0       1.1
      62.0       2.8
      63.0       8.0
      64.0       2.7
      65.0       1.1
      72.5       4.2
      74.0       2.2
      75.0       4.4
      76.0       3.9
      77.0       2.9
      87.0       1.1
      88.0       1.9
      89.0      28.3
      90.0      33.8
      91.0       2.9
     101.0       4.9
     102.0       8.6
     103.0       2.2
     113.0       1.6
     114.0       1.2
     115.0       1.5
     116.0       4.4
     117.0       4.7
     118.0      26.8
     119.0       2.4
     128.0       7.7
     129.0      24.6
     130.0       2.6
     145.0     100.0
     146.0      10.5

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉H₇NO	0.040 g : 0.5 ml CDCl₃
isoquinoline 2-oxide

    Assign.     Shift(ppm)

     A           8.777
     B           8.145
     C           7.794
     D           7.721
     E           7.681
     F *1        7.62
     G *1        7.60

     Hz     ppm     Int.

   3508.55   8.777    959
   3260.50   8.156    667
   3258.79   8.152    669
   3253.42   8.138    720
   3251.71   8.134    712
   3120.24   7.805    470
   3119.88   7.804    453
   3112.92   7.787    540
   3111.46   7.783    518
   3105.60   7.769     43
   3091.68   7.734    382
   3089.97   7.730    445
   3084.36   7.716    380
   3082.65   7.711    638
   3074.10   7.690    776
   3067.02   7.672    719
   3055.06   7.642    248
   3053.59   7.639    332
   3048.10   7.625    744
   3046.51   7.621    654
   3042.49   7.611    779
   3040.78   7.607    964
   3040.29   7.605   1000
   3038.58   7.601    581
   3034.80   7.592    595
   3033.21   7.588    636
   3027.71   7.574    240
   3026.25   7.570    194

in CDCl3