PubChemLite - 5-hydroxy-4-(7-methoxy-1,1-dioxido-2h-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2h)-one (C23H24N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)

InChIKey

HTTWNUWLEOXVKB-UHFFFAOYSA-N

Compound name

5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-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]+	469.15401	210.2
[M+Na]+	491.13595	219.9
[M-H]-	467.13945	213.6
[M+NH4]+	486.18055	214.8
[M+K]+	507.10989	212.6
[M+H-H2O]+	451.14399	199.3
[M+HCOO]-	513.14493	217.9
[M+CH3COO]-	527.16058	217.0
[M+Na-2H]-	489.12140	211.3
[M]+	468.14618	214.9
[M]-	468.14728	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15401

210.2

[M+Na]+

491.13595

219.9

[M-H]-

467.13945

213.6

[M+NH4]+

486.18055

214.8

[M+K]+

507.10989

212.6

[M+H-H2O]+

451.14399

199.3

[M+HCOO]-

513.14493

217.9

[M+CH3COO]-

527.16058

217.0

[M+Na-2H]-

489.12140

211.3

[M]+

468.14618

214.9

[M]-

468.14728

214.9

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

5-hydroxy-4-(7-methoxy-1,1-dioxido-2h-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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