CID 5105678

Benzoic acid 4-benzyl-phenyl ester

Structural Information

Molecular Formula
C20H16O2
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H16O2/c21-20(18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKey
QMMQPXSGXXDYHG-UHFFFAOYSA-N
Compound name
(4-benzylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

288.11502 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12230 167.8
[M+Na]+ 311.10424 173.9
[M-H]- 287.10774 177.0
[M+NH4]+ 306.14884 182.3
[M+K]+ 327.07818 169.0
[M+H-H2O]+ 271.11228 158.5
[M+HCOO]- 333.11322 190.9
[M+CH3COO]- 347.12887 179.3
[M+Na-2H]- 309.08969 173.0
[M]+ 288.11447 167.8
[M]- 288.11557 167.8
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