CID 170047

4-methylbenzyl benzoate

Structural Information

Molecular Formula

C₁₅H₁₄O₂

SMILES

CC1=CC=C(C=C1)COC(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H14O2/c1-12-7-9-13(10-8-12)11-17-15(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3

InChIKey

VHSYVZKRJCCJMK-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 226.09938 Da
Monoisotopic Mass: 4.3
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]+	227.10666	150.9
[M+Na]+	249.08860	165.9
[M+NH4]+	244.13320	160.0
[M+K]+	265.06254	157.8
[M-H]-	225.09210	155.7
[M+Na-2H]-	247.07405	160.9
[M]+	226.09883	154.5
[M]-	226.09993	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe