CID 91863

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

Structural Information

Molecular Formula
C21H18O3
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H18O3/c22-21(24-16-18-9-5-2-6-10-18)19-11-13-20(14-12-19)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKey
BPLKDVGMXNZCQO-UHFFFAOYSA-N
Compound name
benzyl 4-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2528
Patents

318.12558 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 175.8
[M+Na]+ 341.11480 181.3
[M-H]- 317.11830 184.8
[M+NH4]+ 336.15940 189.0
[M+K]+ 357.08874 176.8
[M+H-H2O]+ 301.12284 165.9
[M+HCOO]- 363.12378 198.7
[M+CH3COO]- 377.13943 205.6
[M+Na-2H]- 339.10025 180.4
[M]+ 318.12503 177.5
[M]- 318.12613 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe