CID 236456

1-phenylethyl benzoate

Structural Information

Molecular Formula
C15H14O2
SMILES
CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O2/c1-12(13-8-4-2-5-9-13)17-15(16)14-10-6-3-7-11-14/h2-12H,1H3
InChIKey
NIHKUOHNHOWTCI-UHFFFAOYSA-N
Compound name
1-phenylethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

616
Patents

226.09938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10666 151.2
[M+Na]+ 249.08860 165.4
[M+NH4]+ 244.13320 160.1
[M+K]+ 265.06254 158.0
[M-H]- 225.09210 155.7
[M+Na-2H]- 247.07405 161.0
[M]+ 226.09883 154.6
[M]- 226.09993 154.6
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