CID 30910

(2-carboxyethyl)diethylmethylammonium iodide ethyl ester

Structural Information

Molecular Formula

C₁₀H₂₂NO₂

SMILES

CC[N+](C)(CC)CCC(=O)OCC

InChI

InChI=1S/C10H22NO2/c1-5-11(4,6-2)9-8-10(12)13-7-3/h5-9H2,1-4H3/q+1

InChIKey

KNXOZJZNTKMBRN-UHFFFAOYSA-N

Compound name

(3-ethoxy-3-oxopropyl)-diethyl-methylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 188.16505 Da
Monoisotopic Mass: 1.2
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]+	189.17233	143.1
[M+Na]+	211.15427	148.9
[M-H]-	187.15777	144.8
[M+NH4]+	206.19887	163.6
[M+K]+	227.12821	144.1
[M+H-H2O]+	171.16231	141.1
[M+HCOO]-	233.16325	166.0
[M+CH3COO]-	247.17890	183.5
[M+Na-2H]-	209.13972	150.9
[M]+	188.16450	146.3
[M]-	188.16560	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe