PubChemLite - Chembl564200 (C19H17BrClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)SC(=C4Br)Cl)O

InChI

InChI=1S/C19H17BrClN3O4S2/c1-9(2)7-8-24-11-6-4-3-5-10(11)14(25)12(19(24)26)17-22-18-15(30(27,28)23-17)13(20)16(21)29-18/h3-6,9,25H,7-8H2,1-2H3,(H,22,23)

InChIKey

YVSGBINNKDFYTQ-UHFFFAOYSA-N

Compound name

3-(7-bromo-6-chloro-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

Related CIDs

2D Structure

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]+	529.96053	184.0
[M+Na]+	551.94247	200.5
[M-H]-	527.94597	190.3
[M+NH4]+	546.98707	197.5
[M+K]+	567.91641	185.5
[M+H-H2O]+	511.95051	186.6
[M+HCOO]-	573.95145	185.1
[M+CH3COO]-	587.96710	195.7
[M+Na-2H]-	549.92792	187.9
[M]+	528.95270	211.5
[M]-	528.95380	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.96053

184.0

[M+Na]+

551.94247

200.5

[M-H]-

527.94597

190.3

[M+NH4]+

546.98707

197.5

[M+K]+

567.91641

185.5

[M+H-H2O]+

511.95051

186.6

[M+HCOO]-

573.95145

185.1

[M+CH3COO]-

587.96710

195.7

[M+Na-2H]-

549.92792

187.9

[M]+

528.95270

211.5

[M]-

528.95380

211.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl564200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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