CID 3021099

1,1-diethoxy-3,5,5-trimethylhexane

Structural Information

Molecular Formula
C13H28O2
SMILES
CCOC(CC(C)CC(C)(C)C)OCC
InChI
InChI=1S/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3
InChIKey
SXOLJHFGARCGQT-UHFFFAOYSA-N
Compound name
1,1-diethoxy-3,5,5-trimethylhexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3
Patents

216.20892 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.216196 157.3
[M+Na]+ 239.198138 161.8
[M-H]- 215.201644 156.9
[M+NH4]+ 234.242743 176.4
[M+K]+ 255.172078 162.1
[M+H-H2O]+ 199.206180 152.4
[M+HCOO]- 261.207121 175.8
[M+CH3COO]- 275.222771 193.7
[M+Na-2H]- 237.183586 158.9
[M]+ 216.20837142 162.4
[M]- 216.20946858 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe