| SpectraBase Spectrum ID |
Do1hwc9Z5Tk |
| Name |
3,4-Methylenedioxyphenylacetonitrile |
| CAS Registry Number |
4439-02-5 |
| Classification |
Chemical |
| 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 |
161.047678467 u |
| Formula |
C9H7NO2 |
| InChI |
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2 |
| InChIKey |
ZQPBOYASBNAXOZ-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
161.160 g/mol |
| Nominal Mass |
161 u |
| Quality |
970 |
| Retention Index |
1247 |
| SMILES |
C1=2C(=CC=C(C2)CC#N)OCO1 |
| SPLASH |
splash10-03di-4900000000-2ffed1adf22b2ed72588 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3,4-(Methylenedioxy)phenylacetonitrile
1,3-Benzodioxole-5-acetonitrile |
| Technique |
GC/MS |
| Wiley ID |
DD2024_021033 |
