| SpectraBase Spectrum ID |
1nbYrcW7U4E |
| Name |
neo-1,4-Dideoxy-1,4-dinitro-2,3-o-isopropylideneinositol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.075015411 u |
| Formula |
C9H14N2O8 |
| InChI |
InChI=1S/C9H14N2O8/c1-9(2)18-7-3(10(14)15)5(12)6(13)4(11(16)17)8(7)19-9/h3-8,12-13H,1-2H3/t3-,4-,5-,6+,7-,8+/m0/s1 |
| InChIKey |
NIOWVDAPHDTQFJ-FWRBPFIFSA-N |
| SMILES |
N(=O)(=O)[C@]1([C@]([C@]([C@@]([C@]2([C@@]1(OC(O2)(C)C)[H])[H])(N(=O)=O)[H])(O)[H])(O)[H])[H] |
| Spectrum/Structure Validation Score (Raman) |
0.960482 |
