CID 3059456

Pentaerythritol, dibenzoate

Structural Information

Molecular Formula
C19H20O6
SMILES
C1=CC=C(C=C1)C(=O)OCC(CO)(CO)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H20O6/c20-11-19(12-21,13-24-17(22)15-7-3-1-4-8-15)14-25-18(23)16-9-5-2-6-10-16/h1-10,20-21H,11-14H2
InChIKey
JJUSZGHCZMBOEQ-UHFFFAOYSA-N
Compound name
[2-(benzoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

344.12598 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13326 180.0
[M+Na]+ 367.11520 189.9
[M+NH4]+ 362.15980 184.6
[M+K]+ 383.08914 185.7
[M-H]- 343.11870 180.3
[M+Na-2H]- 365.10065 185.6
[M]+ 344.12543 181.2
[M]- 344.12653 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe