CID 88787

P-methylbenzyl p-toluate

Structural Information

Molecular Formula

C₁₆H₁₆O₂

SMILES

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

InChI

InChI=1S/C16H16O2/c1-12-3-7-14(8-4-12)11-18-16(17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3

InChIKey

JSMHXVURHYHQGT-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl 4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 240.11504 Da
Monoisotopic Mass: 4.7
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]+	241.12232	155.0
[M+Na]+	263.10426	170.2
[M+NH4]+	258.14886	163.9
[M+K]+	279.07820	162.1
[M-H]-	239.10776	159.8
[M+Na-2H]-	261.08971	164.5
[M]+	240.11449	158.7
[M]-	240.11559	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe