CID 8863

Hydroxycitronellal dimethyl acetal

Structural Information

Molecular Formula
C12H26O3
SMILES
CC(CCCC(C)(C)O)CC(OC)OC
InChI
InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3
InChIKey
QCJVKUULZGKQDG-UHFFFAOYSA-N
Compound name
8,8-dimethoxy-2,6-dimethyloctan-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

764
Patents

218.1882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.19548 156.2
[M+Na]+ 241.17742 160.5
[M-H]- 217.18092 154.4
[M+NH4]+ 236.22202 174.3
[M+K]+ 257.15136 160.6
[M+H-H2O]+ 201.18546 151.4
[M+HCOO]- 263.18640 173.8
[M+CH3COO]- 277.20205 190.6
[M+Na-2H]- 239.16287 157.9
[M]+ 218.18765 160.5
[M]- 218.18875 160.5
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