CID 84968

Carbitol, n-hexyl-

Structural Information

Molecular Formula

C₁₂H₂₆O₃

SMILES

CCCCCCOCCOCCOCC

InChI

InChI=1S/C12H26O3/c1-3-5-6-7-8-14-11-12-15-10-9-13-4-2/h3-12H2,1-2H3

InChIKey

HQUNMWUTHYTUPO-UHFFFAOYSA-N

Compound name

1-[2-(2-ethoxyethoxy)ethoxy]hexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 218.1882 Da
Monoisotopic Mass: 2.6
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]+	219.19548	155.3
[M+Na]+	241.17742	159.9
[M-H]-	217.18092	154.3
[M+NH4]+	236.22202	174.0
[M+K]+	257.15136	159.6
[M+H-H2O]+	201.18546	149.2
[M+HCOO]-	263.18640	177.8
[M+CH3COO]-	277.20205	191.3
[M+Na-2H]-	239.16287	159.2
[M]+	218.18765	163.3
[M]-	218.18875	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe