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2-[[6-bromanyl-3-(4-ethoxycarbonylphenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]ethanoic acid

View entire compound with spectra: 1 MS (GC)

2-[[6-bromanyl-3-(4-ethoxycarbonylphenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]ethanoic acid
SpectraBase Compound ID 9UWKbfDJEFg
InChI InChI=1S/C20H17BrN2O5S/c1-2-28-20(27)12-3-6-14(7-4-12)23-17(10-29-11-18(24)25)22-16-8-5-13(21)9-15(16)19(23)26/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKey PTWSRMIEXUYYDA-UHFFFAOYSA-N
Mol Weight 477.33 g/mol
Molecular Formula C20H17BrN2O5S
Exact Mass 476.004156 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BZzQ1YzxSJX
Name 2-[[6-bromanyl-3-(4-ethoxycarbonylphenyl)-4-oxidanylidene-quinazolin-2-yl]methylsulfanyl]ethanoic acid
Alternate Name(s) 2-[[6-bromo-3-(4-carbethoxyphenyl)-4-keto-quinazolin-2-yl]methylthio]acetic acid 2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxo-2-quinazolinyl]methylthio]acetic acid 2-[[6-bromo-3-(4-ethoxycarbonylphenyl)-4-oxo-quinazolin-2-yl]methylsulfanyl]acetic acid
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Formula C20H17BrN2O5S
InChI InChI=1S/C20H17BrN2O5S/c1-2-28-20(27)12-3-6-14(7-4-12)23-17(10-29-11-18(24)25)22-16-8-5-13(21)9-15(16)19(23)26/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKey PTWSRMIEXUYYDA-UHFFFAOYSA-N
Molecular Weight 477.329 g/mol
SMILES OC(CSCC=1N(C(c2c(N1)ccc(c2)Br)=O)c1ccc(C(=O)OCC)cc1)=O
SPLASH splash10-0a4i-0029000000-2908a7193fbc1dfc243c
Source of Spectrum Y1-33-263-6
Wiley ID 1526231