CID 58832

Benzoic acid, p-(5-(p-aminophenoxy)pentyloxy)-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

C1=CC(=CC=C1C(=O)O)OCCCCCOC2=CC=C(C=C2)N

InChI

InChI=1S/C18H21NO4/c19-15-6-10-17(11-7-15)23-13-3-1-2-12-22-16-8-4-14(5-9-16)18(20)21/h4-11H,1-3,12-13,19H2,(H,20,21)

InChIKey

NBIKXYJYOUJSER-UHFFFAOYSA-N

Compound name

4-[5-(4-aminophenoxy)pentoxy]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 315.14706 Da
Monoisotopic Mass: 4.4
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]+	316.154336	174.3
[M+Na]+	338.136278	179.2
[M-H]-	314.139784	178.6
[M+NH4]+	333.180883	187.1
[M+K]+	354.110218	175.5
[M+H-H2O]+	298.144320	165.6
[M+HCOO]-	360.145261	196.1
[M+CH3COO]-	374.160911	206.5
[M+Na-2H]-	336.121726	176.4
[M]+	315.14651142	176.2
[M]-	315.14760858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe