CID 69007

Pentaerythritol tetraacetate

Structural Information

Molecular Formula

C₁₃H₂₀O₈

SMILES

CC(=O)OCC(COC(=O)C)(COC(=O)C)COC(=O)C

InChI

InChI=1S/C13H20O8/c1-9(14)18-5-13(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-8H2,1-4H3

InChIKey

OUHCZCFQVONTOC-UHFFFAOYSA-N

Compound name

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1865
Patents: 304.1158 Da
Monoisotopic Mass: -0.1
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]+	305.12308	165.7
[M+Na]+	327.10502	170.6
[M+NH4]+	322.14962	183.1
[M+K]+	343.07896	170.8
[M-H]-	303.10852	159.3
[M+Na-2H]-	325.09047	163.7
[M]+	304.11525	163.9
[M]-	304.11635	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe