CID 461308

Schembl4652283

Structural Information

Molecular Formula

C₁₇H₁₆O₅

SMILES

C1=CC(=CC=C1CCC(=O)O)C2=CC=C(C=C2)OCC(=O)O

InChI

InChI=1S/C17H16O5/c18-16(19)10-3-12-1-4-13(5-2-12)14-6-8-15(9-7-14)22-11-17(20)21/h1-2,4-9H,3,10-11H2,(H,18,19)(H,20,21)

InChIKey

PLGXNKHNKVCFHU-UHFFFAOYSA-N

Compound name

3-[4-[4-(carboxymethoxy)phenyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 300.09976 Da
Monoisotopic Mass: 2.9
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]+	301.10704	167.4
[M+Na]+	323.08898	173.2
[M-H]-	299.09248	171.3
[M+NH4]+	318.13358	180.5
[M+K]+	339.06292	169.8
[M+H-H2O]+	283.09702	159.7
[M+HCOO]-	345.09796	187.1
[M+CH3COO]-	359.11361	198.9
[M+Na-2H]-	321.07443	169.2
[M]+	300.09921	169.1
[M]-	300.10031	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe