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(8S)-5-Hydroxy-8-(2-methylphenyl)-1,3-dimethyl-2,4,7-trioxo-2,3,4,7,8,9-hexahydro-1H-pyrimido[4,5-b]azepine-6-carbonitrile

View entire compound with spectra: 1 MS (GC)

(8S)-5-Hydroxy-8-(2-methylphenyl)-1,3-dimethyl-2,4,7-trioxo-2,3,4,7,8,9-hexahydro-1H-pyrimido[4,5-b]azepine-6-carbonitrile
SpectraBase Compound ID 6A6iuVmFQXn
InChI InChI=1S/C18H16N4O4/c1-9-6-4-5-7-10(9)13-15(24)11(8-19)14(23)12-16(20-13)21(2)18(26)22(3)17(12)25/h4-7,13,20,23H,1-3H3/t13-/m0/s1
InChIKey BBUGITYATVJCER-ZDUSSCGKSA-N
Mol Weight 352.35 g/mol
Molecular Formula C18H16N4O4
Exact Mass 352.117155 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LaWbAoW76so
Name (8S)-5-Hydroxy-8-(2-methylphenyl)-1,3-dimethyl-2,4,7-trioxo-2,3,4,7,8,9-hexahydro-1H-pyrimido[4,5-b]azepine-6-carbonitrile
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H16N4O4
InChI InChI=1S/C18H16N4O4/c1-9-6-4-5-7-10(9)13-15(24)11(8-19)14(23)12-16(20-13)21(2)18(26)22(3)17(12)25/h4-7,13,20,23H,1-3H3/t13-/m0/s1
InChIKey BBUGITYATVJCER-ZDUSSCGKSA-N
Molecular Weight 352.350 g/mol
SMILES N1[C@](C(C(=C(C2=C1N(C)C(N(C2=O)C)=O)O)C#N)=O)(c1c(C)cccc1)[H]
SPLASH splash10-0a4o-9000000000-c27f8fea06b3f4903321
Source of Spectrum F4-42-2020-5d
Wiley ID 1674096