CID 47501

64977-06-6

Structural Information

Molecular Formula

C₁₄H₂₀Cl₂N₂O₂

SMILES

CC(CC1=CC=C(C=C1)N(CCCl)CCCl)(C(=O)O)N

InChI

InChI=1S/C14H20Cl2N2O2/c1-14(17,13(19)20)10-11-2-4-12(5-3-11)18(8-6-15)9-7-16/h2-5H,6-10,17H2,1H3,(H,19,20)

InChIKey

FZMFZUVMIYPKNS-UHFFFAOYSA-N

Compound name

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 318.09018 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	319.097456	173.0
[M+Na]+	341.079398	178.7
[M-H]-	317.082904	175.1
[M+NH4]+	336.124003	187.9
[M+K]+	357.053338	173.6
[M+H-H2O]+	301.087440	168.0
[M+HCOO]-	363.088381	184.9
[M+CH3COO]-	377.104031	210.0
[M+Na-2H]-	339.064846	174.5
[M]+	318.08963142	176.3
[M]-	318.09072858	176.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.