PubChemLite - Pyridazinone derivative, 8y (C22H21N7O4S2)

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)C5=NNN=C5

InChI

InChI=1S/C22H21N7O4S2/c1-12(2)7-8-29-22(31)18(20(30)19(26-29)16-4-3-9-34-16)21-24-14-6-5-13(15-11-23-28-25-15)10-17(14)35(32,33)27-21/h3-6,9-12,30H,7-8H2,1-2H3,(H,24,27)(H,23,25,28)

InChIKey

NVVHNIMIPPONSW-UHFFFAOYSA-N

Compound name

4-[1,1-dioxo-7-(2H-triazol-4-yl)-4H-1lambda6,2,4-benzothiadiazin-3-yl]-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-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]+	512.11693	210.8
[M+Na]+	534.09887	223.7
[M-H]-	510.10237	215.0
[M+NH4]+	529.14347	214.1
[M+K]+	550.07281	214.2
[M+H-H2O]+	494.10691	204.3
[M+HCOO]-	556.10785	214.4
[M+CH3COO]-	570.12350	217.5
[M+Na-2H]-	532.08432	208.4
[M]+	511.10910	216.1
[M]-	511.11020	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.11693

210.8

[M+Na]+

534.09887

223.7

[M-H]-

510.10237

215.0

[M+NH4]+

529.14347

214.1

[M+K]+

550.07281

214.2

[M+H-H2O]+

494.10691

204.3

[M+HCOO]-

556.10785

214.4

[M+CH3COO]-

570.12350

217.5

[M+Na-2H]-

532.08432

208.4

[M]+

511.10910

216.1

[M]-

511.11020

216.1

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

Pyridazinone derivative, 8y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe