CID 45951

63980-62-1

Structural Information

Molecular Formula

C₁₃H₂₈O₃

SMILES

CC(C)CC(CC(C)C)OCCOCCO

InChI

InChI=1S/C13H28O3/c1-11(2)9-13(10-12(3)4)16-8-7-15-6-5-14/h11-14H,5-10H2,1-4H3

InChIKey

PUYQBWNBLFXRIO-UHFFFAOYSA-N

Compound name

2-[2-(2,6-dimethylheptan-4-yloxy)ethoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.20384 Da
Monoisotopic Mass: 2.7
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]+	233.21112	162.1
[M+Na]+	255.19306	165.3
[M-H]-	231.19656	159.9
[M+NH4]+	250.23766	179.4
[M+K]+	271.16700	165.2
[M+H-H2O]+	215.20110	156.4
[M+HCOO]-	277.20204	179.8
[M+CH3COO]-	291.21769	194.0
[M+Na-2H]-	253.17851	161.1
[M]+	232.20329	166.5
[M]-	232.20439	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe