CID 3428138

1,3-dihydroxyacetone dibenzoate

Structural Information

Molecular Formula

C₁₇H₁₄O₅

SMILES

C1=CC=C(C=C1)C(=O)OCC(=O)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H14O5/c18-15(11-21-16(19)13-7-3-1-4-8-13)12-22-17(20)14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

WIXUQXJBEXNLOC-UHFFFAOYSA-N

Compound name

(3-benzoyloxy-2-oxopropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 298.08414 Da
Monoisotopic Mass: 3.1
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]+	299.091416	167.1
[M+Na]+	321.073358	172.0
[M-H]-	297.076864	173.1
[M+NH4]+	316.117963	181.0
[M+K]+	337.047298	170.2
[M+H-H2O]+	281.081400	158.6
[M+HCOO]-	343.082341	189.0
[M+CH3COO]-	357.097991	200.1
[M+Na-2H]-	319.058806	169.9
[M]+	298.08359142	170.1
[M]-	298.08468858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe