Xylenesulfonate

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Systematic / IUPAC Name: 3,4-Dimethylbenzenesulfonic acid

ID: Reference2848

Other Names: Benzenesulfonic acid, 3,4-dimethyl-

Formula: C8H10O3S

Class: Extractables/Leachables Personal Care Products/Cosmetics Textile Chemicals/Auxiliary/Dyes

Spectral Data

Xylenesulfonate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/29/2018 8:50:15 AM
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Identificators

InChI InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChI Key WYCOJIVDCGJKDB-UHFFFAOYSA-N
Canonical SMILES CC1=C(C=C(C=C1)S(=O)(=O)O)C
CAS 1300727
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Other Names Benzenesulfonic acid, 3,4-dimethyl-

In Other Databases

PubChem 14756
ChemIDPlus 001300727
ChemSpider 14073
ChEMBL CHEMBL1624040