CID 9725

Phenoxyethyltrimethylammonium bromide

Structural Information

Molecular Formula

C₁₁H₁₈NO

SMILES

C[N+](C)(C)CCOC1=CC=CC=C1

InChI

InChI=1S/C11H18NO/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

InChIKey

VCXBSHBJVUIQHJ-UHFFFAOYSA-N

Compound name

trimethyl(2-phenoxyethyl)azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 64
Patents: 180.13884 Da
Monoisotopic Mass: 1.9
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]+	181.14612	138.3
[M+Na]+	203.12806	152.7
[M+NH4]+	198.17266	148.8
[M+K]+	219.10200	146.3
[M-H]-	179.13156	143.3
[M+Na-2H]-	201.11351	147.7
[M]+	180.13829	142.3
[M]-	180.13939	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe