CID 67256

Phenyl acetylsalicylate

Structural Information

Molecular Formula
C15H12O4
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C15H12O4/c1-11(16)18-14-10-6-5-9-13(14)15(17)19-12-7-3-2-4-8-12/h2-10H,1H3
InChIKey
PSBAIJVSCTZDDB-UHFFFAOYSA-N
Compound name
phenyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3421
Patents

256.07355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.080826 155.5
[M+Na]+ 279.062768 162.5
[M-H]- 255.066274 162.3
[M+NH4]+ 274.107373 171.9
[M+K]+ 295.036708 160.5
[M+H-H2O]+ 239.070810 147.8
[M+HCOO]- 301.071751 178.8
[M+CH3COO]- 315.087401 193.1
[M+Na-2H]- 277.048216 159.9
[M]+ 256.07300142 158.2
[M]- 256.07409858 158.2
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