CID 25011

1,3-dimethoxybutane

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CC(CCOC)OC

InChI

InChI=1S/C6H14O2/c1-6(8-3)4-5-7-2/h6H,4-5H2,1-3H3

InChIKey

JCRQEORWPZVZJP-UHFFFAOYSA-N

Compound name

1,3-dimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 545
Patents: 118.09938 Da
Monoisotopic Mass: 0.7
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	125.1
[M+Na]+	141.08860	132.1
[M-H]-	117.09210	125.5
[M+NH4]+	136.13320	147.9
[M+K]+	157.06254	133.4
[M+H-H2O]+	101.09664	120.7
[M+HCOO]-	163.09758	148.4
[M+CH3COO]-	177.11323	172.1
[M+Na-2H]-	139.07405	131.0
[M]+	118.09883	128.7
[M]-	118.09993	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe