CID 31966

Benzylethyl(2-chloroethyl)amine hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CCN(CCCl)CC1=CC=CC=C1

InChI

InChI=1S/C11H16ClN/c1-2-13(9-8-12)10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3

InChIKey

PEDYEFUCMXSQJM-UHFFFAOYSA-N

Compound name

N-benzyl-2-chloro-N-ethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 197.09712 Da
Monoisotopic Mass: 2.7
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]+	198.10440	144.0
[M+Na]+	220.08634	150.7
[M-H]-	196.08984	148.3
[M+NH4]+	215.13094	164.6
[M+K]+	236.06028	147.5
[M+H-H2O]+	180.09438	138.2
[M+HCOO]-	242.09532	164.9
[M+CH3COO]-	256.11097	189.6
[M+Na-2H]-	218.07179	150.2
[M]+	197.09657	147.2
[M]-	197.09767	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe