PubChemLite - N-[3-[6-(5-chloro-2-thienyl)-5-hydroxy-2-isopentyl-3-oxo-pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C21H22ClN5O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=C(S2)Cl)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C21H22ClN5O6S3/c1-11(2)8-9-27-21(29)17(19(28)18(24-27)14-6-7-16(22)34-14)20-23-13-5-4-12(25-35(3,30)31)10-15(13)36(32,33)26-20/h4-7,10-11,25,28H,8-9H2,1-3H3,(H,23,26)

InChIKey

LSPLQVHHZNAXRC-UHFFFAOYSA-N

Compound name

N-[3-[6-(5-chlorothiophen-2-yl)-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	572.04933	218.5
[M+Na]+	594.03127	227.9
[M-H]-	570.03477	221.2
[M+NH4]+	589.07587	222.2
[M+K]+	610.00521	219.1
[M+H-H2O]+	554.03931	214.2
[M+HCOO]-	616.04025	213.8
[M+CH3COO]-	630.05590	243.0
[M+Na-2H]-	592.01672	221.5
[M]+	571.04150	225.4
[M]-	571.04260	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.04933

218.5

[M+Na]+

594.03127

227.9

[M-H]-

570.03477

221.2

[M+NH4]+

589.07587

222.2

[M+K]+

610.00521

219.1

[M+H-H2O]+

554.03931

214.2

[M+HCOO]-

616.04025

213.8

[M+CH3COO]-

630.05590

243.0

[M+Na-2H]-

592.01672

221.5

[M]+

571.04150

225.4

[M]-

571.04260

225.4

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

N-[3-[6-(5-chloro-2-thienyl)-5-hydroxy-2-isopentyl-3-oxo-pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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