2,4,5-三甲氧基苯甲酸(490-64-2)質(zhì)譜(MS)

產(chǎn)品名稱:2,4,5-三甲氧基苯甲酸

CAS:490-64-2

分子式:C10H12O5

分子量: 212.2

InChI:InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)

InChIKey: KVZUCOGWKYOPID-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC(OC)=C(OC)C=C1OC

Mass

MS-NW-7352          
2,4,5-trimethoxybenzoic acid
C10H12O5            (Mass of molecular ion:    212)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       1.3
      38.0       1.3
      39.0       3.0
      50.0       3.5
      51.0       4.7
      52.0       1.4
      53.0       7.4
      55.0       1.5
      59.0       5.2
      62.0       1.7
      63.0       1.7
      65.0       2.4
      66.0       3.2
      68.0       1.2
      69.0       6.8
      77.0       2.7
      78.0       1.2
      79.0       4.2
      80.0       1.0
      81.0       2.5
      82.0       1.2
      92.0       1.0
      93.0       2.7
      94.0       1.3
      95.0       4.4
      96.0       2.4
     107.0       2.3
     108.0       1.4
     109.0       7.1
     110.0       6.8
     111.0       2.1
     121.0       1.3
     122.0       1.1
     123.0       2.9
     124.0       1.8
     125.0       6.1
     126.0       1.4
     136.0       1.8
     137.0      23.5
     138.0       2.8
     139.0       3.5
     141.0       1.8
     151.0       6.0
     152.0       2.9
     153.0       2.3
     165.0       4.9
     166.0       1.7
     167.0       2.6
     169.0      20.6
     170.0       1.7
     179.0       1.1
     180.0       1.1
     181.0       2.5
     183.0       1.3
     195.0       6.2
     196.0       3.3
     197.0      65.6
     198.0       6.6
     199.0       1.0
     212.0     100.0
     213.0      11.8
     214.0       1.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O₅	0.040 g : 0.5 ml CDCl₃
2,4,5-trimethoxybenzoic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.600
      C             6.580
      D             4.074
      E     *1      3.974
      F     *1      3.890

     Hz     ppm     Int.

    680.77   7.602    287
    589.43   6.582    209
    364.95   4.075   1000
    355.98   3.975    893
    348.55   3.892    961
    346.75   3.872     56

in CDCl3