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

2
Annotation Hits: 2
References: 57
Patents: 230.1882 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.19548	156.2
[M+Na]+	253.17742	163.9
[M+NH4]+	248.22202	162.6
[M+K]+	269.15136	162.4
[M-H]-	229.18092	157.8
[M+Na-2H]-	251.16287	156.6
[M]+	230.18765	157.5
[M]-	230.18875	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe