CID 518727

1,4-dimethoxybutane

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

COCCCCOC

InChI

InChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3

InChIKey

HMCUNLUHTBHKTB-UHFFFAOYSA-N

Compound name

1,4-dimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1879
Patents: 118.09938 Da
Monoisotopic Mass: 0.6
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]+	119.10666	124.6
[M+Na]+	141.08860	131.9
[M-H]-	117.09210	124.9
[M+NH4]+	136.13320	147.5
[M+K]+	157.06254	132.7
[M+H-H2O]+	101.09664	120.1
[M+HCOO]-	163.09758	149.0
[M+CH3COO]-	177.11323	171.3
[M+Na-2H]-	139.07405	131.8
[M]+	118.09883	128.9
[M]-	118.09993	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe