N-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE(10513-45-8) MS

Product NameN-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE

CAS 10513-45-8

Molecular FormulaC8H14ClNO5

Molecular Weight239.65

InChIInChI=1S/C8H14NO.ClHO4/c1-7-5-6-9(10-7)8(2,3)4;2-1(3,4)5/h5-6H,1-4H3;(H,2,3,4,5)/q+1;/p-1

InChIKey MPSXGPCFLAGJOM-UHFFFAOYSA-M

Smiles[N+]1(C(C)(C)C)=CC=C(C)O1.Cl([O-])(=O)(=O)=O

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N-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE(10513-45-8) MS
Mass

MS-NW-8266          
2-tert-butyl-5-methylisoxazolium perchlorate
C8H14ClNO5          (Mass of molecular ion:    239)

   Source Temperature: 190 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      14.0       1.3
      15.0       6.8
      17.0       1.4
      18.0       7.0
      26.0       5.4
      27.0      19.4
      28.0      19.7
      29.0      12.4
      35.0       1.2
      36.0       3.3
      37.0       2.5
      38.0       5.1
      39.0      30.1
      40.0      21.5
      41.0     100.0
      42.0       5.5
      43.0      72.3
      44.0       5.0
      49.0       1.0
      50.0       5.0
      51.0       7.0
      52.0       2.7
      53.0       6.7
      54.0       7.9
      55.0      30.2
      56.0      46.9
      57.0      35.7
      58.0       1.5
      67.0      14.7
      68.0      28.6
      69.0       6.8
      70.0       1.6
      82.0       1.0
      83.0      78.4
      84.0       4.8
      85.0      10.0
      97.0      13.8
      98.0       1.1
     100.0      21.5
     102.0       7.0
     112.0       6.7
     168.0       1.0

90 MHz in CDCl3

400 MHz in DMSO-d6

N-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE(10513-45-8) MS

¹H NMR	89.56 MHz
C₈ H₁₄ Cl N O₅	0.044 g : 0.5 ml CDCl₃
2-tert-butyl-5-methylisoxazolium perchlorate

    Assign.     Shift(ppm)

      A             9.27
      B             6.94
      C             2.76
      D             1.797
     
     J(A,B)=2.8HZ
     J(A,C)=0.4HZ
     J(B,C)=0.9HZ

     Hz     ppm     Int.

    831.88   9.289     37
    831.44   9.284     34
    829.19   9.259     38
    623.19   6.959     29
    622.31   6.949     29
    620.44   6.928     30
    619.56   6.918     27
    247.00   2.758    189
    160.94   1.798   1000

N-TERT-BUTYL-5-METHYLISOXAZOLIUM PERCHLORATE(10513-45-8) MS

¹H NMR	399.65 MHz
C₈ H₁₄ Cl N O₅	0.056 g : 0.5 ml DMSO-d₆
2-tert-butyl-5-methylisoxazolium perchlorate

    Assign.     Shift(ppm)

      A             9.666
      B             7.178
      C             2.692
      D             1.693
     
     J(A,B)=2.8HZ
     90MHZ : HSP-00-738

     Hz     ppm     Int.

   3864.59   9.670     67
   3861.85   9.664     69
   2869.87   7.181     48
   2868.04   7.177     48
   2867.28   7.175     47
   1076.20   2.693    302
    676.88   1.694   1000
    667.88   1.672     21
    667.27   1.670     23

in CDCl3