PubChemLite - 4-[1,1-dioxo-7-(5-oxocyclopent-2-en-1-yl)-4h-1$l^{6},2,4-benzothiadiazin-3-yl]-5-hydroxy-2-isopentyl-6-(2-thienyl)pyridazin-3-one (C25H24N4O5S2)

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)C5C=CCC5=O

InChI

InChI=1S/C25H24N4O5S2/c1-14(2)10-11-29-25(32)21(23(31)22(27-29)19-7-4-12-35-19)24-26-17-9-8-15(16-5-3-6-18(16)30)13-20(17)36(33,34)28-24/h3-5,7-9,12-14,16,31H,6,10-11H2,1-2H3,(H,26,28)

InChIKey

DTMNQTFRFUTELR-UHFFFAOYSA-N

Compound name

4-[1,1-dioxo-7-(5-oxocyclopent-2-en-1-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]+	525.12612	219.0
[M+Na]+	547.10806	229.4
[M-H]-	523.11156	226.5
[M+NH4]+	542.15266	225.9
[M+K]+	563.08200	221.6
[M+H-H2O]+	507.11610	212.6
[M+HCOO]-	569.11704	223.9
[M+CH3COO]-	583.13269	226.0
[M+Na-2H]-	545.09351	214.2
[M]+	524.11829	224.3
[M]-	524.11939	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.12612

219.0

[M+Na]+

547.10806

229.4

[M-H]-

523.11156

226.5

[M+NH4]+

542.15266

225.9

[M+K]+

563.08200

221.6

[M+H-H2O]+

507.11610

212.6

[M+HCOO]-

569.11704

223.9

[M+CH3COO]-

583.13269

226.0

[M+Na-2H]-

545.09351

214.2

[M]+

524.11829

224.3

[M]-

524.11939

224.3

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

4-[1,1-dioxo-7-(5-oxocyclopent-2-en-1-yl)-4h-1$l^{6},2,4-benzothiadiazin-3-yl]-5-hydroxy-2-isopentyl-6-(2-thienyl)pyridazin-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe