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Benzbromarone-M (HO-methoxy-) 2AC
SpectraBase Compound ID ErC6h7bCKPq
InChI InChI=1S/C22H18Br2O7/c1-5-16-20(13-8-19(29-10(2)25)18(28-4)9-17(13)31-16)21(27)12-6-14(23)22(15(24)7-12)30-11(3)26/h6-9H,5H2,1-4H3
InChIKey OGNXJOAPCFEQFU-UHFFFAOYSA-N
Mol Weight 554.19 g/mol
Molecular Formula C22H18Br2O7
Exact Mass 551.941929 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2rOoffLewC
Name Benzbromarone-M (HO-methoxy-) 2AC
Classification Uricosuric
Comments Structure comment: Wiggly bond = unknown position of substituent
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Exact Mass 551.941928913 u
Formula C22H18Br2O7
InChI InChI=1S/C22H18Br2O7/c1-5-16-20(13-8-19(29-10(2)25)18(28-4)9-17(13)31-16)21(27)12-6-14(23)22(15(24)7-12)30-11(3)26/h6-9H,5H2,1-4H3
InChIKey OGNXJOAPCFEQFU-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 554.187 g/mol
SMILES c1(C(c2c3c(cc(OC)c(c3)OC(=O)C)oc2CC)=O)cc(c(c(Br)c1)OC(=O)C)Br
SPLASH splash10-0229-0022950000-69ae0aac7b0f16caa087
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Sample Preparation Procedure Detected: UHYAC-I
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Technique GC/MS
Wiley ID MMPW6e_2256