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Metha-xylylenediphosphonic-acid-p,p'-dimethylester

View entire compound with spectra: 2 NMR

Metha-xylylenediphosphonic-acid-p,p'-dimethylester
SpectraBase Compound ID 3SWoTxWqN0x
InChI InChI=1S/C12H20O6P2/c1-3-17-19(13,14)9-11-6-5-7-12(8-11)10-20(15,16)18-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,13,14)(H,15,16)
InChIKey YCZIRAPENRTVDL-UHFFFAOYSA-N
Mol Weight 322.23 g/mol
Molecular Formula C12H20O6P2
Exact Mass 322.073512 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G5ykq5JgNTn
Name Metha-xylylenediphosphonic-acid-p,p'-dimethylester
Comments Computed using HOSE algorithm
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Exact Mass 322.073512354 u
Formula C12H20O6P2
InChI InChI=1S/C12H20O6P2/c1-3-17-19(13,14)9-11-6-5-7-12(8-11)10-20(15,16)18-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,13,14)(H,15,16)
InChIKey YCZIRAPENRTVDL-UHFFFAOYSA-N
Molecular Weight 322.234 g/mol
Nominal Mass 322 u
SMILES C(P(=O)(O)OCC)C=1C=C(CP(=O)(O)OCC)C=CC1