RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200404
RefMet name	Irgarol 1051
Systematic name	N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
Synonyms	PubChem Synonyms
Exact mass	253.136116 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C11H19N5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53232 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	HDHLIWCXDDZUFH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(C)Nc1nc(NC2CC2)nc(n1)SC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Triazines
Sub Class	1,3,5-triazines
Distribution of Irgarol 1051 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Irgarol 1051
External Links
Pubchem CID	91590
ChEBI ID	5962
EPA CompTox	DTXCID1012416
Spectral data for Irgarol 1051 standards
MassBank(EU)	View MS spectra