CID 114087

8-quinolinolium 3'-hydroxy-2'-naphthoate

Structural Information

Molecular Formula

C₂₀H₁₅NO₃

SMILES

C1=CC2=C(C(=C1)OC3=C(C=C4C(=C3)C=CC=C4CO)O)N=CC=C2

InChI

InChI=1S/C20H15NO3/c22-12-15-6-1-5-14-10-19(17(23)11-16(14)15)24-18-8-2-4-13-7-3-9-21-20(13)18/h1-11,22-23H,12H2

InChIKey

DFLUEFGMDBIGRS-UHFFFAOYSA-N

Compound name

8-(hydroxymethyl)-3-quinolin-8-yloxynaphthalen-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 317.1052 Da
Monoisotopic Mass: 3.7
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]+	318.112476	172.7
[M+Na]+	340.094418	182.7
[M-H]-	316.097924	178.0
[M+NH4]+	335.139023	186.3
[M+K]+	356.068358	176.1
[M+H-H2O]+	300.102460	163.3
[M+HCOO]-	362.103401	191.8
[M+CH3COO]-	376.119051	183.7
[M+Na-2H]-	338.079866	180.9
[M]+	317.10465142	175.1
[M]-	317.10574858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe