PubChemLite - Pyridazinone derivative, 8s (C25H26N4O5S2)

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)C5CCCC5=O

InChI

InChI=1S/C25H26N4O5S2/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/h4,7-9,12-14,16,31H,3,5-6,10-11H2,1-2H3,(H,26,28)

InChIKey

CCUNFUNALKIXEK-UHFFFAOYSA-N

Compound name

4-[1,1-dioxo-7-(2-oxocyclopentyl)-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]+	527.14174	219.2
[M+Na]+	549.12368	228.7
[M-H]-	525.12718	226.3
[M+NH4]+	544.16828	226.0
[M+K]+	565.09762	221.2
[M+H-H2O]+	509.13172	213.0
[M+HCOO]-	571.13266	222.9
[M+CH3COO]-	585.14831	225.8
[M+Na-2H]-	547.10913	213.8
[M]+	526.13391	223.3
[M]-	526.13501	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.14174

219.2

[M+Na]+

549.12368

228.7

[M-H]-

525.12718

226.3

[M+NH4]+

544.16828

226.0

[M+K]+

565.09762

221.2

[M+H-H2O]+

509.13172

213.0

[M+HCOO]-

571.13266

222.9

[M+CH3COO]-

585.14831

225.8

[M+Na-2H]-

547.10913

213.8

[M]+

526.13391

223.3

[M]-

526.13501

223.3

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

Pyridazinone derivative, 8s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe