CID 69779

Diphenyl isophthalate

Structural Information

Molecular Formula

C₂₀H₁₄O₄

SMILES

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

InChI

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

InChIKey

FHESUNXRPBHDQM-UHFFFAOYSA-N

Compound name

diphenyl benzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 3300
Patents: 318.0892 Da
Monoisotopic Mass: 5.0
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]+	319.09648	173.4
[M+Na]+	341.07842	179.2
[M-H]-	317.08192	182.8
[M+NH4]+	336.12302	186.4
[M+K]+	357.05236	175.7
[M+H-H2O]+	301.08646	163.8
[M+HCOO]-	363.08740	196.1
[M+CH3COO]-	377.10305	204.2
[M+Na-2H]-	339.06387	177.5
[M]+	318.08865	174.8
[M]-	318.08975	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe