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(3S,4R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-keto-3,4-dihydroisoquinoline-4-carboxylic acid
SpectraBase Compound ID HTVkTljrwq4
InChI InChI=1S/C22H15BrClNO3/c23-14-7-5-13(6-8-14)20-19(22(27)28)17-3-1-2-4-18(17)21(26)25(20)16-11-9-15(24)10-12-16/h1-12,19-20H,(H,27,28)/t19-,20-/m1/s1
InChIKey RSSCADNBJGFSSK-WOJBJXKFSA-N
Mol Weight 456.72 g/mol
Molecular Formula C22H15BrClNO3
Exact Mass 454.992384 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Fvz1s86cW2Y
Name (3S,4R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-keto-3,4-dihydroisoquinoline-4-carboxylic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H15BrClNO3
InChI InChI=1S/C22H15BrClNO3/c23-14-7-5-13(6-8-14)20-19(22(27)28)17-3-1-2-4-18(17)21(26)25(20)16-11-9-15(24)10-12-16/h1-12,19-20H,(H,27,28)/t19-,20-/m1/s1
InChIKey RSSCADNBJGFSSK-WOJBJXKFSA-N
Molecular Weight 456.723 g/mol
SMILES OC([C@]1([C@](N(C(c2ccccc12)=O)c1ccc(cc1)Cl)(c1ccc(cc1)Br)[H])[H])=O
SPLASH splash10-0aor-8944200000-ef24d6598e0f77866143
Source of Spectrum O1-63-2016-3
Synonyms (3S,4R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid (3S,4R)-3-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
Wiley ID 1592800