CID 2839751

Hydroxycitronellal propyleneglycol acetal

Structural Information

Molecular Formula
C13H26O3
SMILES
CC1COC(O1)CC(C)CCCC(C)(C)O
InChI
InChI=1S/C13H26O3/c1-10(6-5-7-13(3,4)14)8-12-15-9-11(2)16-12/h10-12,14H,5-9H2,1-4H3
InChIKey
AKZXNDJMPSPJQM-UHFFFAOYSA-N
Compound name
2,6-dimethyl-7-(4-methyl-1,3-dioxolan-2-yl)heptan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

58
Patents

230.1882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.19548 158.4
[M+Na]+ 253.17742 162.7
[M-H]- 229.18092 160.9
[M+NH4]+ 248.22202 175.1
[M+K]+ 269.15136 163.6
[M+H-H2O]+ 213.18546 153.8
[M+HCOO]- 275.18640 174.1
[M+CH3COO]- 289.20205 190.2
[M+Na-2H]- 251.16287 160.8
[M]+ 230.18765 160.5
[M]- 230.18875 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