CID 89243

1,1'-[isobutylidenebis(oxy)]bis[2-ethylhexane]

Structural Information

Molecular Formula

C₂₀H₄₂O₂

SMILES

CCCCC(CC)COC(C(C)C)OCC(CC)CCCC

InChI

InChI=1S/C20H42O2/c1-7-11-13-18(9-3)15-21-20(17(5)6)22-16-19(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3

InChIKey

BCZAQIZGCCZLOA-UHFFFAOYSA-N

Compound name

3-[[1-(2-ethylhexoxy)-2-methylpropoxy]methyl]heptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 314.31848 Da
Monoisotopic Mass: 7.7
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]+	315.325756	191.1
[M+Na]+	337.307698	191.7
[M-H]-	313.311204	189.1
[M+NH4]+	332.352303	205.8
[M+K]+	353.281638	190.6
[M+H-H2O]+	297.315740	184.3
[M+HCOO]-	359.316681	206.8
[M+CH3COO]-	373.332331	216.3
[M+Na-2H]-	335.293146	185.6
[M]+	314.31793142	198.0
[M]-	314.31902858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe