| SpectraBase Spectrum ID |
3cQkqRhKAly |
| Name |
(5R,6S)-5-Iodanyl-8-oxidanylidene-5,6,7,9,10,11-hexahydrobenzo[9]annulene-6-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
339.012009074 u |
| Formula |
C14H14INO |
| InChI |
InChI=1S/C14H14INO/c15-14-11(9-16)8-12(17)6-3-5-10-4-1-2-7-13(10)14/h1-2,4,7,11,14H,3,5-6,8H2/t11-,14+/m0/s1 |
| InChIKey |
VFORXPJOQOYDNY-SMDDNHRTSA-N |
| Molecular Weight |
339.176 g/mol |
| SMILES |
[C@]1([C@](C=2C(CCCC(C1)=O)=CC=CC2)(I)[H])(C#N)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800858 |
![(5R,6S)-5-iodanyl-8-oxidanylidene-5,6,7,9,10,11-hexahydrobenzo[9]annulene-6-carbonitrile](/api/spectrum/3cQkqRhKAly/structure.png?h=300&w=458 "(5R,6S)-5-iodanyl-8-oxidanylidene-5,6,7,9,10,11-hexahydrobenzo[9]annulene-6-carbonitrile")
