PubChemLite - Pyridazinone derivative, 8u (C23H21N5O5S2)

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)C5=CON=C5

InChI

InChI=1S/C23H21N5O5S2/c1-13(2)7-8-28-23(30)19(21(29)20(26-28)17-4-3-9-34-17)22-25-16-6-5-14(15-11-24-33-12-15)10-18(16)35(31,32)27-22/h3-6,9-13,29H,7-8H2,1-2H3,(H,25,27)

InChIKey

SHMRPYVTTPPDCI-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(3-methylbutyl)-4-[7-(1,2-oxazol-4-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-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]+	512.10570	212.8
[M+Na]+	534.08764	225.8
[M-H]-	510.09114	221.0
[M+NH4]+	529.13224	218.0
[M+K]+	550.06158	219.0
[M+H-H2O]+	494.09568	206.4
[M+HCOO]-	556.09662	219.4
[M+CH3COO]-	570.11227	221.0
[M+Na-2H]-	532.07309	210.7
[M]+	511.09787	221.0
[M]-	511.09897	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.10570

212.8

[M+Na]+

534.08764

225.8

[M-H]-

510.09114

221.0

[M+NH4]+

529.13224

218.0

[M+K]+

550.06158

219.0

[M+H-H2O]+

494.09568

206.4

[M+HCOO]-

556.09662

219.4

[M+CH3COO]-

570.11227

221.0

[M+Na-2H]-

532.07309

210.7

[M]+

511.09787

221.0

[M]-

511.09897

221.0

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

Pyridazinone derivative, 8u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe