CID 734597

Benzyl benzoyloxybenzoate

Structural Information

Molecular Formula
C21H16O4
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H16O4/c22-20(24-15-16-7-3-1-4-8-16)18-11-13-19(14-12-18)25-21(23)17-9-5-2-6-10-17/h1-14H,15H2
InChIKey
NMOYKBFAUKIKMN-UHFFFAOYSA-N
Compound name
benzyl 4-benzoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

332.10486 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.112136 178.0
[M+Na]+ 355.094078 183.4
[M-H]- 331.097584 187.2
[M+NH4]+ 350.138683 190.4
[M+K]+ 371.068018 179.7
[M+H-H2O]+ 315.102120 168.2
[M+HCOO]- 377.103061 200.3
[M+CH3COO]- 391.118711 207.1
[M+Na-2H]- 353.079526 181.5
[M]+ 332.10431142 179.8
[M]- 332.10540858 179.8
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