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

547
References

13233
Patents

212.08372 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.090996 146.0
[M+Na]+ 235.072938 152.6
[M-H]- 211.076444 152.5
[M+NH4]+ 230.117543 164.1
[M+K]+ 251.046878 149.7
[M+H-H2O]+ 195.080980 138.6
[M+HCOO]- 257.081921 170.0
[M+CH3COO]- 271.097571 185.5
[M+Na-2H]- 233.058386 152.8
[M]+ 212.08317142 146.5
[M]- 212.08426858 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