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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe