PubChemLite - Pyridazinone derivative, 8g (C24H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)N)OC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC(C)C)C4=CC=CS4)O

InChI

InChI=1S/C24H27N5O6S2/c1-4-16(22(25)31)35-14-7-8-15-18(12-14)37(33,34)28-23(26-15)19-21(30)20(17-6-5-11-36-17)27-29(24(19)32)10-9-13(2)3/h5-8,11-13,16,30H,4,9-10H2,1-3H3,(H2,25,31)(H,26,28)

InChIKey

DDKWEVPYJSKSCI-UHFFFAOYSA-N

Compound name

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

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]+	546.14754	218.8
[M+Na]+	568.12948	225.7
[M-H]-	544.13298	221.4
[M+NH4]+	563.17408	221.9
[M+K]+	584.10342	219.1
[M+H-H2O]+	528.13752	211.8
[M+HCOO]-	590.13846	221.2
[M+CH3COO]-	604.15411	244.8
[M+Na-2H]-	566.11493	216.7
[M]+	545.13971	224.5
[M]-	545.14081	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14754

218.8

[M+Na]+

568.12948

225.7

[M-H]-

544.13298

221.4

[M+NH4]+

563.17408

221.9

[M+K]+

584.10342

219.1

[M+H-H2O]+

528.13752

211.8

[M+HCOO]-

590.13846

221.2

[M+CH3COO]-

604.15411

244.8

[M+Na-2H]-

566.11493

216.7

[M]+

545.13971

224.5

[M]-

545.14081

224.5

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

Pyridazinone derivative, 8g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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