CID 22163

1,1,3-triethoxybutane

Structural Information

Molecular Formula

C₁₀H₂₂O₃

SMILES

CCOC(C)CC(OCC)OCC

InChI

InChI=1S/C10H22O3/c1-5-11-9(4)8-10(12-6-2)13-7-3/h9-10H,5-8H2,1-4H3

InChIKey

MDIBXLWYZGZAKL-UHFFFAOYSA-N

Compound name

1,1,3-triethoxybutane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 140
Patents: 190.15689 Da
Monoisotopic Mass: 1.8
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]+	191.164166	147.2
[M+Na]+	213.146108	152.3
[M-H]-	189.149614	146.9
[M+NH4]+	208.190713	167.0
[M+K]+	229.120048	153.4
[M+H-H2O]+	173.154150	141.8
[M+HCOO]-	235.155091	168.4
[M+CH3COO]-	249.170741	186.9
[M+Na-2H]-	211.131556	149.6
[M]+	190.15634142	153.1
[M]-	190.15743858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe