CID 87914179

Schembl5933143

Structural Information

Molecular Formula

C₉H₂₁NO₂

SMILES

CCOCCCCOCCCN

InChI

InChI=1S/C9H21NO2/c1-2-11-7-3-4-8-12-9-5-6-10/h2-10H2,1H3

InChIKey

XXHFGALVSKQMSU-UHFFFAOYSA-N

Compound name

3-(4-ethoxybutoxy)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 175.15723 Da
Monoisotopic Mass: 0.4
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]+	176.164506	142.7
[M+Na]+	198.146448	147.7
[M-H]-	174.149954	141.7
[M+NH4]+	193.191053	162.5
[M+K]+	214.120388	147.3
[M+H-H2O]+	158.154490	136.9
[M+HCOO]-	220.155431	166.4
[M+CH3COO]-	234.171081	184.4
[M+Na-2H]-	196.131896	147.3
[M]+	175.15668142	146.2
[M]-	175.15777858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe