CID 5928

55-51-6

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂N

SMILES

C1=CC=C(C=C1)CN(CCCl)CCCl

InChI

InChI=1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

VLWJKVNMRMHPCC-UHFFFAOYSA-N

Compound name

N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1193
Patents: 231.05815 Da
Monoisotopic Mass: 2.9
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]+	232.065426	150.4
[M+Na]+	254.047368	157.4
[M-H]-	230.050874	153.8
[M+NH4]+	249.091973	169.8
[M+K]+	270.021308	152.6
[M+H-H2O]+	214.055410	145.2
[M+HCOO]-	276.056351	166.0
[M+CH3COO]-	290.072001	194.2
[M+Na-2H]-	252.032816	155.6
[M]+	231.05760142	154.5
[M]-	231.05869858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe