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
11
Annotation Hits

548
References

122413
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 146.0
[M+Na]+ 235.07294 152.6
[M-H]- 211.07644 152.5
[M+NH4]+ 230.11754 164.1
[M+K]+ 251.04688 149.7
[M+H-H2O]+ 195.08098 138.6
[M+HCOO]- 257.08192 170.0
[M+CH3COO]- 271.09757 185.5
[M+Na-2H]- 233.05839 152.8
[M]+ 212.08317 146.5
[M]- 212.08427 146.5
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