CID 104323

Einecs 258-181-9

Structural Information

Molecular Formula

C₁₂H₂₆O₃

SMILES

CCCCOCCOCCOC(C)(C)C

InChI

InChI=1S/C12H26O3/c1-5-6-7-13-8-9-14-10-11-15-12(2,3)4/h5-11H2,1-4H3

InChIKey

WQQZDUVVRLTLIJ-UHFFFAOYSA-N

Compound name

1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 218.1882 Da
Monoisotopic Mass: 2.1
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]+	219.19548	155.8
[M+Na]+	241.17742	161.1
[M-H]-	217.18092	155.4
[M+NH4]+	236.22202	174.9
[M+K]+	257.15136	161.2
[M+H-H2O]+	201.18546	150.6
[M+HCOO]-	263.18640	176.9
[M+CH3COO]-	277.20205	191.0
[M+Na-2H]-	239.16287	160.5
[M]+	218.18765	163.3
[M]-	218.18875	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe