CID 1393873

114772-34-8

Structural Information

Molecular Formula

C₁₅H₁₄O₂

SMILES

CC1=CC=C(C=C1)C2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C15H14O2/c1-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17-2/h3-10H,1-2H3

InChIKey

IHNIAWHITVGYJJ-UHFFFAOYSA-N

Compound name

methyl 2-(4-methylphenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
Patents: 226.09938 Da
Monoisotopic Mass: 4.4
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	149.4
[M+Na]+	249.08860	157.5
[M-H]-	225.09210	156.6
[M+NH4]+	244.13320	167.7
[M+K]+	265.06254	154.5
[M+H-H2O]+	209.09664	142.3
[M+HCOO]-	271.09758	173.2
[M+CH3COO]-	285.11323	190.7
[M+Na-2H]-	247.07405	154.4
[M]+	226.09883	151.1
[M]-	226.09993	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe