Dataset

high-resolution mass spectrometry (HRMS)

Chemical Info

InChI	InChI=1S/C12H9Cl3O6/c1-19-10(16)4-7(13)5(11(17)20-2)9(15)6(8(4)14)12(18)21-3/h1-3H3
SMILES	COC(=O)c1c(Cl)c(C(=O)OC)c(c(c1Cl)C(=O)OC)Cl
InChI Key	YDTPGQNDWOTCLE-UHFFFAOYSA-N
Molecular Formula	C12H9Cl3O6
Exact Mass	355.555 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/YDTPGQNDWOTCLE-UHFFFAOYSA-N/CHMO0000498
License URL
Source	https://www.chemotion-repository.net/inchikey/YDTPGQNDWOTCLE-UHFFFAOYSA-N/CHMO0000498
Version
Author	Lisa Schmidt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:03:11.356113
MetadataModified	2024-09-08T02:03:11.356118
MetadataPublished	2023-12-05

Field	Value
Measurement Technique	high-resolution mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
169448341	PubChem
The data in this table is sourced from UniChem at EBI.