Saccharin(81-07-2) MS
Molecular FormulaC7H5NO3S
Molecular Weight183.18
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-N
SmilesS1(=O)(=O)C2=C(C=CC=C2)C(=O)N1
-
MassMS-NW-0180 1,2-benzisothiazol-3(2H)-one 1,1-dioxide C7H5NO3S (Mass of molecular ion: 183)
Source Temperature: 190 °C Sample Temperature: 0 °C Direct, 75 eV
26.0 1.1 27.0 1.3 28.0 1.7 37.0 5.9 38.0 10.2 39.0 7.0 41.0 1.2 43.0 3.0 45.0 2.1 45.5 1.8 46.0 1.1 48.0 5.0 49.0 3.8 50.0 67.6 51.0 6.5 52.0 4.4 53.0 1.8 61.0 3.0 62.0 4.4 63.0 14.3 64.0 14.7 65.0 2.9 69.0 4.8 70.0 2.2 73.0 4.5 74.0 24.8 75.0 18.9 76.0 100.0 77.0 7.6 78.0 1.5 81.0 1.0 84.0 3.6 90.0 3.7 91.0 9.7 92.0 42.4 93.0 3.1 95.0 1.5 96.0 2.3 103.0 17.5 104.0 23.7 105.0 2.1 112.0 2.7 119.0 54.5 120.0 43.0 121.0 4.7 122.0 1.6 140.0 7.9 183.0 91.2 184.0 8.8 185.0 4.8
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C7 H5 N O3 S 0.039 g : 0.5 ml DMSO-d6 1,2-benzisothiazol-3(2H)-one 1,1-dioxide 
Assign. Shift(ppm)
A 12.1 B *1 8.217 C *1 8.057 D *2 8.041 E *2 7.986
Hz ppm Int.3289.12 8.231 511 3288.39 8.229 670 3287.47 8.226 443 3281.61 8.212 600 3280.70 8.209 914 3279.96 8.208 518 3226.11 8.073 434 3225.56 8.071 489 3224.83 8.070 483 3224.10 8.068 415 3222.27 8.063 386 3220.98 8.060 458 3217.69 8.052 919 3216.77 8.049 697 3214.76 8.044 1000 3213.29 8.041 579 3207.25 8.026 640 3205.96 8.022 391 3197.90 8.002 677 3196.62 7.999 675 3190.39 7.983 636 3189.30 7.981 678 3182.88 7.965 262 3181.79 7.962 227
KBr disc
nujol mull
