| SpectraBase Spectrum ID |
6rZfhRA0lQ9 |
| Name |
4-Isopropyl-5-methoxy-1-(1-bromopentyl)-1,2-dihydrobenzocyclobutene-1-carbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
349.104127396 u |
| Formula |
C18H24BrNO |
| InChI |
InChI=1S/C18H24BrNO/c1-5-6-7-17(19)18(11-20)10-13-8-14(12(2)3)16(21-4)9-15(13)18/h8-9,12,17H,5-7,10H2,1-4H3 |
| InChIKey |
HAYCTGLTPKTFIU-UHFFFAOYSA-N |
| Molecular Weight |
350.300 g/mol |
| SMILES |
C=12C(C(C2)(C#N)C(CCCC)Br)=CC(=C(C1)C(C)C)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927189 |
