Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152583
Common Name:	Amitraz
Systematic Name:	(E)-N'-(2,4-dimethylphenyl)-N-[(E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide
RefMet Name:	Amitraz
Synonyms:	1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene; Amitraz; Amitraze; Amitrazum; N,N'-(methyliminodimethylidyne)bis-2,4-xylidine [PubChem Synonyms]
Exact Mass:	293.1892 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H23N3
InChIKey:	QXAITBQSYVNQDR-ZIOPAAQOSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Xylenes
ClassyFire direct parent:	m-Xylenes
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(c(C)c1)/N=C/N(C)/C=N/c1ccc(C)cc1C
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.