| SpectraBase Spectrum ID |
DlXJeRh9gFk |
| Name |
1,3,5-Trinitrotoluene |
| CAS Registry Number |
118-96-7 |
| Classification |
Explosive |
| Comments |
Spectrum verified by crosschecking against external libraries (two reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
227.017834887 u |
| Formula |
C7H5N3O6 |
| InChI |
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 |
| InChIKey |
SPSSULHKWOKEEL-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
227.132 g/mol |
| Nominal Mass |
227 u |
| Quality |
974 |
| Retention Index |
1816 |
| SMILES |
C1(=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C |
| SPLASH |
splash10-03di-9440000000-4d66301a938c0d628c22 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
TNT
2-Methyl-1,3,5-trinitrobenzene |
| Technique |
GC/MS |
| Wiley ID |
DD2024_004205 |
