CID 86129

Octane, 2-(or 6)-ethoxy-2,6-dimethyl-

Structural Information

Molecular Formula

C₁₂H₂₆O

SMILES

CCC(C)CCCC(C)(C)OCC

InChI

InChI=1S/C12H26O/c1-6-11(3)9-8-10-12(4,5)13-7-2/h11H,6-10H2,1-5H3

InChIKey

KGVPDQAYYZRUIJ-UHFFFAOYSA-N

Compound name

2-ethoxy-2,6-dimethyloctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 186.19836 Da
Monoisotopic Mass: 4.2
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]+	187.205636	149.4
[M+Na]+	209.187578	154.5
[M-H]-	185.191084	149.1
[M+NH4]+	204.232183	169.7
[M+K]+	225.161518	154.1
[M+H-H2O]+	169.195620	144.7
[M+HCOO]-	231.196561	169.0
[M+CH3COO]-	245.212211	188.6
[M+Na-2H]-	207.173026	152.8
[M]+	186.19781142	153.4
[M]-	186.19890858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe