CID 246708

Dl-benzoin benzoate

Structural Information

Molecular Formula
C21H16O3
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H16O3/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)24-21(23)18-14-8-3-9-15-18/h1-15,20H
InChIKey
FGOSBCXOMBLILW-UHFFFAOYSA-N
Compound name
(2-oxo-1,2-diphenylethyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1162
Patents

316.10995 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11723 174.7
[M+Na]+ 339.09917 178.9
[M-H]- 315.10267 183.5
[M+NH4]+ 334.14377 187.3
[M+K]+ 355.07311 174.9
[M+H-H2O]+ 299.10721 165.1
[M+HCOO]- 361.10815 195.8
[M+CH3COO]- 375.12380 205.4
[M+Na-2H]- 337.08462 177.7
[M]+ 316.10940 174.1
[M]- 316.11050 174.1
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