CID 266111

3-acetylphenyl benzoate

Structural Information

Molecular Formula
C15H12O3
SMILES
CC(=O)C1=CC(=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H12O3/c1-11(16)13-8-5-9-14(10-13)18-15(17)12-6-3-2-4-7-12/h2-10H,1H3
InChIKey
CCDOBBGYSDWGKY-UHFFFAOYSA-N
Compound name
(3-acetylphenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

240.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08592 152.1
[M+Na]+ 263.06786 159.1
[M-H]- 239.07136 158.9
[M+NH4]+ 258.11246 169.1
[M+K]+ 279.04180 156.6
[M+H-H2O]+ 223.07590 144.6
[M+HCOO]- 285.07684 175.2
[M+CH3COO]- 299.09249 191.7
[M+Na-2H]- 261.05331 156.5
[M]+ 240.07809 153.5
[M]- 240.07919 153.5
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