| SpectraBase Spectrum ID |
1pknDwJrDnA |
| Name |
(S)-2-(4-bromophenylmethyl)-2-methyl-3-oxo-3-phenylpropanenitrile |
| Appearance |
White solid |
| Copyright |
Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
327.025877074 u |
| Formula |
C17H14BrNO |
| InChI |
InChI=1S/C17H14BrNO/c1-17(12-19,11-13-7-9-15(18)10-8-13)16(20)14-5-3-2-4-6-14/h2-10H,11H2,1H3/t17-/m0/s1 |
| InChIKey |
XNGNHKRXBVZDPJ-KRWDZBQOSA-N |
| Instrument Name |
SHIMADZU GCMS-QP2010, JEOL JMS-700 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.201804455 |
| Molecular Weight |
328.209 g/mol |
| Optical Rotation |
[a]D20 = +35.6 (c = 0.98, CHCl3) |
| Quality |
76 |
| Reported Formula |
C17H14BrNO |
| SMILES |
C1=CC(=CC=C1)C(=O)[C@](CC1=CC=C(C=C1)Br)(C)C#N |
| SPLASH |
splash10-0a4i-0900000000-814baba8e04ca3837c2a |
| Sample Comments |
94% ee |
| Source of Spectrum |
QE-24-SM10-3a (DOI: 10.1002/chem.201804455) |
| Wiley ID |
1901851 |
