4338-98-1

3-甲基-2-苯并噻唑啉酮腙盐酸盐(4338-98-1)质谱(MS)

产品名称:3-甲基-2-苯并噻唑啉酮腙盐酸盐

CAS:4338-98-1

分子式:C8H10ClN3S

分子量: 215.7

InChI:InChI=1S/C8H9N3S.ClH/c1-11-6-4-2-3-5-7(6)12-8(11)10-9;/h2-5H,9H2,1H3;1H/b10-8+;

InChIKey: OEZPVSPULCMUQB-VRTOBVRTSA-N

Smiles:S1C2=CC=CC=C2N(C)/C/1=N\N.[H]Cl

¹HNMR

IR1

IR2

Mass

MS-NW-4861          
3-methyl-2(3H)-benzothiazolone hydrazone hydrochloride
C8H9N3S HCl H2O     (Mass of molecular ion:    179)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       1.4
      17.0       1.2
      18.0       6.8
      28.0       1.6
      30.0       1.4
      35.0       2.1
      36.0      26.7
      38.0       8.5
      39.0       2.6
      42.0       1.3
      45.0       3.6
      50.0       1.4
      51.0       2.3
      63.0       2.0
      65.0       8.8
      69.0       4.3
      76.0       1.0
      77.0       5.6
      78.0       2.4
      82.0       1.3
      89.5       2.3
      90.0       1.5
      91.0       1.4
      95.0       1.1
      96.0       1.6
     104.0       1.3
     105.0       1.1
     108.0       6.1
     109.0      30.0
     110.0       2.7
     111.0       1.5
     117.0       1.8
     121.0       2.4
     122.0       2.7
     134.0       1.2
     135.0       7.4
     136.0      30.6
     137.0       3.2
     138.0       1.6
     148.0       3.0
     149.0       6.7
     150.0       2.8
     161.0       2.3
     162.0       1.1
     163.0      36.7
     164.0      10.1
     165.0       2.7
     178.0       1.7
     179.0     100.0
     180.0      11.2
     181.0       5.2

400 MHz in D2O

¹H NMR	399.65 MHz
C₈ H₉ N₃ S	0.042 g : 0.5 ml D₂O
3-methyl-2(3H)-benzothiazolone hydrazone hydrochloride

    Assign.     Shift(ppm)

      A             7.733
      B             7.539
      C             7.39
      D             7.36
      E             3.512

     Hz     ppm     Int.

   3094.60   7.744    210
   3086.67   7.724    233
   3021.73   7.561    103
   3021.48   7.561    103
   3013.92   7.542    236
   3005.86   7.522    161
   2958.86   7.404    176
   2950.93   7.384    372
   2943.24   7.365    184
   2942.14   7.362    186
   2941.04   7.360    171
   1403.69   3.513   1000
   1392.09   3.484     27

KBr disc