CID 163261

Mono((acetyloxy)methyl)octanol acetate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCCCCC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C13H24O4/c1-4-5-6-7-8-9-13(17-12(3)15)10-16-11(2)14/h13H,4-10H2,1-3H3

InChIKey

FLTHTXOHIZKWMR-UHFFFAOYSA-N

Compound name

2-acetyloxynonyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 244.16747 Da
Monoisotopic Mass: 3.5
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]+	245.17475	159.7
[M+Na]+	267.15669	167.1
[M+NH4]+	262.20129	164.8
[M+K]+	283.13063	162.9
[M-H]-	243.16019	156.9
[M+Na-2H]-	265.14214	159.9
[M]+	244.16692	159.5
[M]-	244.16802	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe