PubChemLite - Pyridazinone derivative, 8o (C23H23N5O5S2)

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=C/C(=O)N

InChI

InChI=1S/C23H23N5O5S2/c1-13(2)9-10-28-23(31)19(21(30)20(26-28)16-4-3-11-34-16)22-25-15-7-5-14(6-8-18(24)29)12-17(15)35(32,33)27-22/h3-8,11-13,30H,9-10H2,1-2H3,(H2,24,29)(H,25,27)/b8-6+

InChIKey

RGCHCVGSLKVFLI-SOFGYWHQSA-N

Compound name

(E)-3-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]prop-2-enamide

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]+	514.12138	214.4
[M+Na]+	536.10332	223.1
[M-H]-	512.10682	217.2
[M+NH4]+	531.14792	219.0
[M+K]+	552.07726	214.5
[M+H-H2O]+	496.11136	207.3
[M+HCOO]-	558.11230	218.1
[M+CH3COO]-	572.12795	220.1
[M+Na-2H]-	534.08877	212.5
[M]+	513.11355	218.1
[M]-	513.11465	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.12138

214.4

[M+Na]+

536.10332

223.1

[M-H]-

512.10682

217.2

[M+NH4]+

531.14792

219.0

[M+K]+

552.07726

214.5

[M+H-H2O]+

496.11136

207.3

[M+HCOO]-

558.11230

218.1

[M+CH3COO]-

572.12795

220.1

[M+Na-2H]-

534.08877

212.5

[M]+

513.11355

218.1

[M]-

513.11465

218.1

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

Pyridazinone derivative, 8o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe