PubChemLite - Pyridazinone derivative, 8i (C22H23N5O7S2)

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)OCC(=O)NO

InChI

InChI=1S/C22H23N5O7S2/c1-12(2)7-8-27-22(30)18(20(29)19(24-27)15-4-3-9-35-15)21-23-14-6-5-13(34-11-17(28)25-31)10-16(14)36(32,33)26-21/h3-6,9-10,12,29,31H,7-8,11H2,1-2H3,(H,23,26)(H,25,28)

InChIKey

QQQNUPKTFJRVEI-UHFFFAOYSA-N

Compound name

N-hydroxy-2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	534.11118	213.5
[M+Na]+	556.09312	220.7
[M-H]-	532.09662	215.4
[M+NH4]+	551.13772	216.5
[M+K]+	572.06706	214.2
[M+H-H2O]+	516.10116	206.6
[M+HCOO]-	578.10210	216.8
[M+CH3COO]-	592.11775	238.6
[M+Na-2H]-	554.07857	214.0
[M]+	533.10335	219.4
[M]-	533.10445	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.11118

213.5

[M+Na]+

556.09312

220.7

[M-H]-

532.09662

215.4

[M+NH4]+

551.13772

216.5

[M+K]+

572.06706

214.2

[M+H-H2O]+

516.10116

206.6

[M+HCOO]-

578.10210

216.8

[M+CH3COO]-

592.11775

238.6

[M+Na-2H]-

554.07857

214.0

[M]+

533.10335

219.4

[M]-

533.10445

219.4

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

Pyridazinone derivative, 8i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe