CID 48338

Benzylamine, n-allyl-n-(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆ClN

SMILES

C=CCN(CCCl)CC1=CC=CC=C1

InChI

InChI=1S/C12H16ClN/c1-2-9-14(10-8-13)11-12-6-4-3-5-7-12/h2-7H,1,8-11H2

InChIKey

BWJXGJXRLKSWNA-UHFFFAOYSA-N

Compound name

N-benzyl-N-(2-chloroethyl)prop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 209.09712 Da
Monoisotopic Mass: 3.0
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]+	210.104396	147.5
[M+Na]+	232.086338	154.1
[M-H]-	208.089844	151.7
[M+NH4]+	227.130943	167.5
[M+K]+	248.060278	150.0
[M+H-H2O]+	192.094380	141.6
[M+HCOO]-	254.095321	168.2
[M+CH3COO]-	268.110971	191.7
[M+Na-2H]-	230.071786	153.1
[M]+	209.09657142	150.4
[M]-	209.09766858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe