CID 482710

Chembl150994

Structural Information

Molecular Formula

C₁₅H₁₁NO₂

SMILES

C1=CC=C2C(=C1)C=C(C=N2)C3(C=CC(=O)C=C3)O

InChI

InChI=1S/C15H11NO2/c17-13-5-7-15(18,8-6-13)12-9-11-3-1-2-4-14(11)16-10-12/h1-10,18H

InChIKey

OMFMDLBMXKVHFW-UHFFFAOYSA-N

Compound name

4-hydroxy-4-quinolin-3-ylcyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 237.07898 Da
Monoisotopic Mass: 1.7
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]+	238.08626	152.1
[M+Na]+	260.06820	161.4
[M-H]-	236.07170	157.5
[M+NH4]+	255.11280	170.6
[M+K]+	276.04214	156.4
[M+H-H2O]+	220.07624	144.1
[M+HCOO]-	282.07718	172.4
[M+CH3COO]-	296.09283	164.6
[M+Na-2H]-	258.05365	160.9
[M]+	237.07843	150.7
[M]-	237.07953	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe