1,2,3-BENZOTRIAZIN-4(3H)-ONE(90-16-4) Raman
Product Name1,2,3-BENZOTRIAZIN-4(3H)-ONE
CAS90-16-4
Molecular FormulaC7H5N3O
Molecular Weight147.13
InChIInChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
InChIKey DMSSTTLDFWKBSX-UHFFFAOYSA-N
SmilesN1C2=CC=CC=C2C(=O)NN=1
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MassMS-NW-2573 1,2,3-benzotriazin-4(1H)-one C7H5N3O (Mass of molecular ion: 147)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.0 26.0 1.4 27.0 1.5 28.0 4.0 29.0 3.3 36.0 1.0 37.0 9.1 38.0 12.7 39.0 14.7 40.0 2.1 41.0 6.3 45.5 1.4 49.0 3.0 50.0 54.5 51.0 6.2 52.0 10.2 53.0 2.6 61.0 3.1 62.0 5.4 63.0 25.5 64.0 50.9 65.0 9.5 73.0 2.4 74.0 11.7 75.0 9.6 76.0 75.8 77.0 5.5 90.0 16.1 91.0 38.6 92.0 81.0 93.0 5.4 104.0 24.7 105.0 2.0 119.0 5.5 147.0 100.0 148.0 8.8
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 N3 O 0.040 g : 0.5 ml DMSO-d6 1,2,3-benzotriazin-4(1H)-one 
Assign. Shift(ppm)
A 15.0 B 8.251 C 8.198 D 8.114 E 7.943
Hz ppm Int.6001.22 15.017 279 3302.73 8.265 678 3301.51 8.262 725 3294.68 8.244 779 3293.46 8.241 804 3282.47 8.214 670 3274.90 8.195 1000 3274.41 8.194 974 3250.73 8.134 543 3249.27 8.131 549 3243.41 8.116 721 3242.19 8.113 790 3241.21 8.111 474 3235.35 8.096 446 3233.89 8.092 415 3181.88 7.962 579 3180.66 7.959 578 3173.83 7.942 822 3166.75 7.924 428 3165.53 7.921 412
in DMSO-d6
KBr disc
nujol mull
