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

46
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 183.2
[M-H]- 343.11870 183.0
[M+NH4]+ 362.15980 190.7
[M+K]+ 383.08914 180.7
[M+H-H2O]+ 327.12324 171.8
[M+HCOO]- 389.12418 197.6
[M+CH3COO]- 403.13983 203.6
[M+Na-2H]- 365.10065 183.2
[M]+ 344.12543 182.2
[M]- 344.12653 182.2
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