CID 2345

Benzyl benzoate

Structural Information

Molecular Formula
C14H12O2
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
SESFRYSPDFLNCH-UHFFFAOYSA-N
Compound name
benzyl benzoate
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

547
References

125361
Patents

212.08372 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09100 146.9
[M+Na]+ 235.07294 161.7
[M+NH4]+ 230.11754 156.1
[M+K]+ 251.04688 153.6
[M-H]- 211.07644 151.6
[M+Na-2H]- 233.05839 157.3
[M]+ 212.08317 150.5
[M]- 212.08427 150.5
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