CID 30902

(3-carboxypropyl)trimethylammonium iodide ethyl ester

Structural Information

Molecular Formula

C₉H₂₀NO₂

SMILES

CCOC(=O)CCC[N+](C)(C)C

InChI

InChI=1S/C9H20NO2/c1-5-12-9(11)7-6-8-10(2,3)4/h5-8H2,1-4H3/q+1

InChIKey

NFQSXHRKWCFVHZ-UHFFFAOYSA-N

Compound name

(4-ethoxy-4-oxobutyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 174.1494 Da
Monoisotopic Mass: 0.8
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]+	175.15668	138.3
[M+Na]+	197.13862	144.5
[M-H]-	173.14212	140.2
[M+NH4]+	192.18322	159.4
[M+K]+	213.11256	139.9
[M+H-H2O]+	157.14666	136.5
[M+HCOO]-	219.14760	161.5
[M+CH3COO]-	233.16325	180.4
[M+Na-2H]-	195.12407	146.6
[M]+	174.14885	141.1
[M]-	174.14995	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe