CID 6778

Diphenyl phthalate

Structural Information

Molecular Formula

C₂₀H₁₄O₄

SMILES

C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3

InChI

InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H

InChIKey

DWNAQMUDCDVSLT-UHFFFAOYSA-N

Compound name

diphenyl benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 13242
Patents: 318.0892 Da
Monoisotopic Mass: 4.5
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]+	319.096476	173.4
[M+Na]+	341.078418	179.2
[M-H]-	317.081924	182.8
[M+NH4]+	336.123023	186.4
[M+K]+	357.052358	175.7
[M+H-H2O]+	301.086460	163.8
[M+HCOO]-	363.087401	196.1
[M+CH3COO]-	377.103051	204.2
[M+Na-2H]-	339.063866	177.5
[M]+	318.08865142	174.8
[M]-	318.08974858	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe