CID 7194

Phenethyl benzoate

Structural Information

Molecular Formula
C15H14O2
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey
OSORMYZMWHVFOZ-UHFFFAOYSA-N
Compound name
2-phenylethyl benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

6
References

5135
Patents

226.09938 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.106656 150.7
[M+Na]+ 249.088598 156.9
[M-H]- 225.092104 157.0
[M+NH4]+ 244.133203 168.2
[M+K]+ 265.062538 153.7
[M+H-H2O]+ 209.096640 143.1
[M+HCOO]- 271.097581 174.4
[M+CH3COO]- 285.113231 188.5
[M+Na-2H]- 247.074046 157.0
[M]+ 226.09883142 151.5
[M]- 226.09992858 151.5
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