PubChemLite - Pyridazinone derivative, 8c (C20H20N4O5S2)

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)O

InChI

InChI=1S/C20H20N4O5S2/c1-11(2)7-8-24-20(27)16(18(26)17(22-24)14-4-3-9-30-14)19-21-13-6-5-12(25)10-15(13)31(28,29)23-19/h3-6,9-11,25-26H,7-8H2,1-2H3,(H,21,23)

InChIKey

KSOLBVODKAZAQV-UHFFFAOYSA-N

Compound name

5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-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]+	461.09480	200.6
[M+Na]+	483.07674	211.2
[M-H]-	459.08024	203.1
[M+NH4]+	478.12134	207.6
[M+K]+	499.05068	203.0
[M+H-H2O]+	443.08478	193.9
[M+HCOO]-	505.08572	204.3
[M+CH3COO]-	519.10137	207.8
[M+Na-2H]-	481.06219	199.8
[M]+	460.08697	205.2
[M]-	460.08807	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.09480

200.6

[M+Na]+

483.07674

211.2

[M-H]-

459.08024

203.1

[M+NH4]+

478.12134

207.6

[M+K]+

499.05068

203.0

[M+H-H2O]+

443.08478

193.9

[M+HCOO]-

505.08572

204.3

[M+CH3COO]-

519.10137

207.8

[M+Na-2H]-

481.06219

199.8

[M]+

460.08697

205.2

[M]-

460.08807

205.2

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

Pyridazinone derivative, 8c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe