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
5
Annotation Hits

0
References

1911
Patents

304.1158 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12308 164.7
[M+Na]+ 327.10502 169.6
[M-H]- 303.10852 164.5
[M+NH4]+ 322.14962 184.5
[M+K]+ 343.07896 171.9
[M+H-H2O]+ 287.11306 159.3
[M+HCOO]- 349.11400 186.6
[M+CH3COO]- 363.12965 201.9
[M+Na-2H]- 325.09047 165.3
[M]+ 304.11525 174.3
[M]- 304.11635 174.3
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