Dataset

(E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine

This MassBank record with Accession MSBNK-Eawag-EQ00293307 contains the MS2 mass spectrum of (E)-1-(2-Chloro-1,3-thiazol-5-yl methyl)-3-methyl-2-nitroguanidine with the InChIkey PGOOBECODWQEAB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
SMILES	CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O
InChI Key	PGOOBECODWQEAB-UHFFFAOYSA-N
Molecular Formula	C6H8ClN5O2S
Exact Mass	249.009 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00293307
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:46:54.075967
MetadataModified	2025-02-09T09:46:54.269264
MetadataPublished	2024-06-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000013827936	ZINC
24246	Brenda
SCHEMBL21214	SureChEMBL
15196700	PubChem: Thomson Pharma
16156791	PubChem: Thomson Pharma
205510-53-8	ACToR
210880-92-5	ACToR
2V9906ABKQ	FDA SRS
60027798	NMRShiftDB
PD126544	ProbesDrugs
clothianidin	Atlas
17498218	eMolecules
HMDB0250370	Human Metabolome Database
86287519	PubChem
DTXSID2034465	EPA CompTox Dashboard
CB92464191	ChemicalBook
YEDPAZ	CCDC
50486231	BindingDB
135779804	PubChem
213027	PubChem
135529435	PubChem
CB2206079	ChemicalBook
CHEMBL259727	ChEMBL
39178	ChEBI
39177	ChEBI
C18508	KEGG Ligand
CT4	PDBe
The data in this table is sourced from UniChem at EBI.