CID 48290

66902-69-0

Structural Information

Molecular Formula

C₁₂H₁₉ClN

SMILES

CC[N+](C)(CCCl)CC1=CC=CC=C1

InChI

InChI=1S/C12H19ClN/c1-3-14(2,10-9-13)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3/q+1

InChIKey

ICHOQUKWICDDIZ-UHFFFAOYSA-N

Compound name

benzyl-(2-chloroethyl)-ethyl-methylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.1206 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]+	213.12788	147.2
[M+Na]+	235.10982	153.9
[M-H]-	211.11332	151.7
[M+NH4]+	230.15442	167.2
[M+K]+	251.08376	144.9
[M+H-H2O]+	195.11786	144.7
[M+HCOO]-	257.11880	166.6
[M+CH3COO]-	271.13445	185.8
[M+Na-2H]-	233.09527	156.8
[M]+	212.12005	149.2
[M]-	212.12115	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe