PubChemLite - Pyridazinone derivative, 8x (C21H21N5O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)C(=O)N

InChI

InChI=1S/C21H21N5O5S2/c1-11(2)7-8-26-21(29)16(18(27)17(24-26)14-4-3-9-32-14)20-23-13-6-5-12(19(22)28)10-15(13)33(30,31)25-20/h3-6,9-11,27H,7-8H2,1-2H3,(H2,22,28)(H,23,25)

InChIKey

WHJKGLMZTNOIMD-UHFFFAOYSA-N

Compound name

3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-carboxamide

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]+	488.10570	206.7
[M+Na]+	510.08764	216.1
[M-H]-	486.09114	209.8
[M+NH4]+	505.13224	212.4
[M+K]+	526.06158	208.3
[M+H-H2O]+	470.09568	199.8
[M+HCOO]-	532.09662	210.9
[M+CH3COO]-	546.11227	213.3
[M+Na-2H]-	508.07309	205.6
[M]+	487.09787	210.6
[M]-	487.09897	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10570

206.7

[M+Na]+

510.08764

216.1

[M-H]-

486.09114

209.8

[M+NH4]+

505.13224

212.4

[M+K]+

526.06158

208.3

[M+H-H2O]+

470.09568

199.8

[M+HCOO]-

532.09662

210.9

[M+CH3COO]-

546.11227

213.3

[M+Na-2H]-

508.07309

205.6

[M]+

487.09787

210.6

[M]-

487.09897

210.6

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

Pyridazinone derivative, 8x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe