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83-67-0

可可堿(83-67-0)質(zhì)譜(MS)

產(chǎn)品名稱:可可堿

CAS:83-67-0

分子式:C7H8N4O2

分子量: 180.16

InChI:InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N

Smiles:N1(C)C2=C(N(C)C(=O)NC2=O)N=C1

  • 圖譜
    Mass 

    MS-NW-4761          
theobromine
C7H8N4O2            (Mass of molecular ion:    180)


       Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV


          15.0      13.0
      18.0       4.2
      27.0       1.4
      28.0       3.9
      38.0       1.5
      39.0       1.9
      40.0       5.1
      41.0       5.6
      42.0       9.7
      51.0       1.0
      52.0       2.0
      53.0       3.0
      54.0       3.0
      55.0      38.8
      56.0       2.0
      66.0       3.6
      67.0      29.3
      68.0       3.9
      70.0       6.1
      80.0       1.1
      81.0       4.4
      82.0      23.8
      83.0       1.8
      94.0       2.8
     108.0       2.4
     109.0      32.3
     110.0       4.6
     111.0       2.6
     136.0       5.1
     137.0       6.8
     138.0       1.0
     151.0       1.4
     179.0       4.3
     180.0     100.0
     181.0       9.1

KBr disc

  • 圖譜

nujol mull

  • 圖譜

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