CID 23413

Beta-(p-toloxy)ethyltrimethylammonium bromide

Structural Information

Molecular Formula

C₁₂H₂₀NO

SMILES

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

InChI

InChI=1S/C12H20NO/c1-11-5-7-12(8-6-11)14-10-9-13(2,3)4/h5-8H,9-10H2,1-4H3/q+1

InChIKey

GTONJHOOJYCNOW-UHFFFAOYSA-N

Compound name

trimethyl-[2-(4-methylphenoxy)ethyl]azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 194.1545 Da
Monoisotopic Mass: 2.3
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]+	195.16178	142.7
[M+Na]+	217.14372	149.7
[M-H]-	193.14722	148.1
[M+NH4]+	212.18832	163.1
[M+K]+	233.11766	143.3
[M+H-H2O]+	177.15176	139.7
[M+HCOO]-	239.15270	167.1
[M+CH3COO]-	253.16835	184.9
[M+Na-2H]-	215.12917	152.5
[M]+	194.15395	144.6
[M]-	194.15505	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe