Dataset

electrospray ionisation time-of-flight quadrupole detection (ESI Q-TOF)

Chemical Info

InChI	InChI=1S/C26H30N2O2S2.2BrH/c1-19(29)31-13-5-3-11-27-15-21-7-9-23-17-28(12-4-6-14-32-20(2)30)18-24-10-8-22(16-27)25(21)26(23)24;;/h7-10,15-18H,3-6,11-14H2,1-2H3;2*1H/q+2;;/p-2
SMILES	CC(=O)SCCCC[n+]1cc2ccc3c4c2c(c1)ccc4c[n+](c3)CCCCSC(=O)C.[Br-].[Br-]
InChI Key	LNNFMCALYYMVHT-UHFFFAOYSA-L
Molecular Formula	C26H30Br2N2O2S2
Exact Mass	626.467 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LNNFMCALYYMVHT-UHFFFAOYSA-L/CHMO0002338
License URL
Source	https://www.chemotion-repository.net/inchikey/LNNFMCALYYMVHT-UHFFFAOYSA-L/CHMO0002338
Version
Author	Joana Krämer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:50:00.033038
MetadataModified	2024-09-07T23:39:06.114219
MetadataPublished	2022-10-13

Field	Value
Measurement Technique	electrospray ionisation time-of-flight quadrupole detection
Measurement Variables

Data-Source Molecule ID	Data-Source
165369103	PubChem
The data in this table is sourced from UniChem at EBI.