CID 106158

Isononane, 1,1-diethoxy-

Structural Information

Molecular Formula
C13H28O2
SMILES
CCOC(CCCCCC(C)C)OCC
InChI
InChI=1S/C13H28O2/c1-5-14-13(15-6-2)11-9-7-8-10-12(3)4/h12-13H,5-11H2,1-4H3
InChIKey
UAARUIRTLPTVEA-UHFFFAOYSA-N
Compound name
1,1-diethoxy-7-methyloctane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

216.20892 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.216196 158.3
[M+Na]+ 239.198138 162.2
[M-H]- 215.201644 157.5
[M+NH4]+ 234.242743 177.1
[M+K]+ 255.172078 162.0
[M+H-H2O]+ 199.206180 152.6
[M+HCOO]- 261.207121 178.3
[M+CH3COO]- 275.222771 193.9
[M+Na-2H]- 237.183586 159.1
[M]+ 216.20837142 163.9
[M]- 216.20946858 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.