CID 734597

Benzoic acid, 4-(benzoyloxy)-, phenylmethyl ester

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
3
Annotation Hits

0
References

37
Patents

332.10486 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11214 178.0
[M+Na]+ 355.09408 183.4
[M-H]- 331.09758 187.2
[M+NH4]+ 350.13868 190.4
[M+K]+ 371.06802 179.7
[M+H-H2O]+ 315.10212 168.2
[M+HCOO]- 377.10306 200.3
[M+CH3COO]- 391.11871 207.1
[M+Na-2H]- 353.07953 181.5
[M]+ 332.10431 179.8
[M]- 332.10541 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