SpectraBase Spectrum ID |
4kuC7Qm5fJy |
Name |
1,4-Epoxy-1H-benzocyclononene-2-carboxylic acid, 2,3,4,5,6,7,8,9,10,11-decahydro-, (1R*,2S*,4S*)-(.+-.)- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
236.141244501 u |
Formula |
C14H20O3 |
InChI |
InChI=1S/C14H20O3/c15-14(16)11-8-12-9-6-4-2-1-3-5-7-10(9)13(11)17-12/h11-13H,1-8H2,(H,15,16)/t11-,12-,13-/m0/s1 |
InChIKey |
VNEQDDJYMZRZJP-AVGNSLFASA-N |
Molecular Weight |
236.311 g/mol |
SMILES |
[C@]12([C@](C[C@@](O2)([H])C2=C1CCCCCCC2)(C(=O)O)[H])[H] |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800583 |