CID 17143

1,3-propanediol dibenzoate

Structural Information

Molecular Formula

C₁₇H₁₆O₄

SMILES

C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

InChIKey

SSEOOCRUUJYCKA-UHFFFAOYSA-N

Compound name

3-benzoyloxypropyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 782
Patents: 284.10486 Da
Monoisotopic Mass: 5.1
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]+	285.11214	165.6
[M+Na]+	307.09408	178.4
[M+NH4]+	302.13868	172.6
[M+K]+	323.06802	171.5
[M-H]-	283.09758	168.7
[M+Na-2H]-	305.07953	173.8
[M]+	284.10431	168.2
[M]-	284.10541	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe