CID 194724

106680-96-0

Structural Information

Molecular Formula

C₂₀H₂₂O₆

SMILES

C1=CC(=CC=C1C(=O)O)OCCCCCCOC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C20H22O6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H,21,22)(H,23,24)

InChIKey

FQJXYULOQZUKBZ-UHFFFAOYSA-N

Compound name

4-[6-(4-carboxyphenoxy)hexoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 575
Patents: 358.14163 Da
Monoisotopic Mass: 4.0
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]+	359.148906	183.7
[M+Na]+	381.130848	187.8
[M-H]-	357.134354	186.9
[M+NH4]+	376.175453	194.2
[M+K]+	397.104788	184.6
[M+H-H2O]+	341.138890	175.0
[M+HCOO]-	403.139831	202.5
[M+CH3COO]-	417.155481	209.9
[M+Na-2H]-	379.116296	184.0
[M]+	358.14108142	187.8
[M]-	358.14217858	187.8

Literature stripe

literature stripe

Patent stripe

patents stripe