CID 135966003

Chembl563903

Structural Information

Molecular Formula

C₂₀H₂₀N₄O₄S

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC=N4)O

InChI

InChI=1S/C20H20N4O4S/c1-12(2)9-11-24-15-8-4-3-6-13(15)17(25)16(20(24)26)18-22-14-7-5-10-21-19(14)29(27,28)23-18/h3-8,10,12,25H,9,11H2,1-2H3,(H,22,23)

InChIKey

LYECOKUXYUEGBC-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-pyrido[3,2-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 412.1205 Da
Monoisotopic Mass: 2.2
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]+	413.127776	195.6
[M+Na]+	435.109718	206.4
[M-H]-	411.113224	196.7
[M+NH4]+	430.154323	203.9
[M+K]+	451.083658	198.7
[M+H-H2O]+	395.117760	186.0
[M+HCOO]-	457.118701	202.7
[M+CH3COO]-	471.134351	203.3
[M+Na-2H]-	433.095166	199.3
[M]+	412.11995142	199.2
[M]-	412.12104858	199.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.