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

75
Patents

298.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 167.1
[M+Na]+ 321.07336 172.0
[M-H]- 297.07686 173.1
[M+NH4]+ 316.11796 181.0
[M+K]+ 337.04730 170.2
[M+H-H2O]+ 281.08140 158.6
[M+HCOO]- 343.08234 189.0
[M+CH3COO]- 357.09799 200.1
[M+Na-2H]- 319.05881 169.9
[M]+ 298.08359 170.1
[M]- 298.08469 170.1
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