CID 135965891

Chembl560664

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

PNAFGVINHQUQRQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 412.1205 Da
Monoisotopic Mass: 1.8
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]+	413.12778	195.6
[M+Na]+	435.10972	206.4
[M-H]-	411.11322	196.7
[M+NH4]+	430.15432	203.9
[M+K]+	451.08366	198.7
[M+H-H2O]+	395.11776	186.0
[M+HCOO]-	457.11870	202.7
[M+CH3COO]-	471.13435	203.3
[M+Na-2H]-	433.09517	199.3
[M]+	412.11995	199.2
[M]-	412.12105	199.2

Literature stripe

Patent stripe