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: 50
Patents: 344.12598 Da
Monoisotopic Mass: 2.1
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]+	345.133256	180.0
[M+Na]+	367.115198	183.2
[M-H]-	343.118704	183.0
[M+NH4]+	362.159803	190.7
[M+K]+	383.089138	180.7
[M+H-H2O]+	327.123240	171.8
[M+HCOO]-	389.124181	197.6
[M+CH3COO]-	403.139831	203.6
[M+Na-2H]-	365.100646	183.2
[M]+	344.12543142	182.2
[M]-	344.12652858	182.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe