CID 89524

Phenyl hydrogen phenylmalonate

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

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

InChI

InChI=1S/C15H12O4/c16-14(17)13(11-7-3-1-4-8-11)15(18)19-12-9-5-2-6-10-12/h1-10,13H,(H,16,17)

InChIKey

IDJNJFYWPMDFNB-UHFFFAOYSA-N

Compound name

3-oxo-3-phenoxy-2-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 256.07355 Da
Monoisotopic Mass: 3.1
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]+	257.08083	156.5
[M+Na]+	279.06277	168.9
[M+NH4]+	274.10737	163.5
[M+K]+	295.03671	163.6
[M-H]-	255.06627	159.0
[M+Na-2H]-	277.04822	164.4
[M]+	256.07300	158.8
[M]-	256.07410	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe