CID 119792

1,3-benzenedicarboxylic acid, 5-phenoxy-

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

C1=CC=C(C=C1)OC2=CC(=CC(=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C14H10O5/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H,(H,15,16)(H,17,18)

InChIKey

ZZMSWJDUUZUBNA-UHFFFAOYSA-N

Compound name

5-phenoxybenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 258.05283 Da
Monoisotopic Mass: 3.4
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]+	259.060106	153.5
[M+Na]+	281.042048	160.6
[M-H]-	257.045554	158.0
[M+NH4]+	276.086653	168.4
[M+K]+	297.015988	158.0
[M+H-H2O]+	241.050090	146.5
[M+HCOO]-	303.051031	174.3
[M+CH3COO]-	317.066681	190.0
[M+Na-2H]-	279.027496	157.0
[M]+	258.05228142	154.2
[M]-	258.05337858	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe