RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0041940
RefMet name	3,4-Dehydrochlorambucil
Systematic name	(E)-4-[4-[bis(2-chloroethyl)amino]phenyl]but-3-enoic acid
Synonyms	PubChem Synonyms
Exact mass	301.063635 (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	C14H17Cl2NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71844 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h1-2,4-7H,3,8-11H2,(H,18,19)/b2-1+
InChIKey	PXOQTPQOIMSYSF-OWOJBTEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\c1ccc(cc1)N(CCCl)CCCl)/CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenylpropenes
Sub Class	Phenylpropenes
Distribution of 3,4-Dehydrochlorambucil 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 3,4-Dehydrochlorambucil
External Links
Pubchem CID	6442054
ChEBI ID	165233
HMDB ID	HMDB0246018
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)