CID 5463911

Hydroxycitronellal diethyl acetal

Structural Information

Molecular Formula
C14H30O3
SMILES
CCOC(CC(C)CCCC(C)(C)O)OCC
InChI
InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
InChIKey
XOJDKWNFMFCXNE-UHFFFAOYSA-N
Compound name
8,8-diethoxy-2,6-dimethyloctan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

343
Patents

246.2195 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.22678 165.5
[M+Na]+ 269.20872 169.0
[M-H]- 245.21222 163.3
[M+NH4]+ 264.25332 182.5
[M+K]+ 285.18266 168.6
[M+H-H2O]+ 229.21676 160.3
[M+HCOO]- 291.21770 182.4
[M+CH3COO]- 305.23335 196.5
[M+Na-2H]- 267.19417 166.1
[M]+ 246.21895 170.6
[M]- 246.22005 170.6
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