PubChemLite - N-[3-[5-hydroxy-2-isopentyl-3-oxo-6-(3,3,3-trifluoropropyl)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C20H24F3N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)CCC(F)(F)F)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C

InChI

InChI=1S/C20H24F3N5O6S2/c1-11(2)7-9-28-19(30)16(17(29)14(25-28)6-8-20(21,22)23)18-24-13-5-4-12(26-35(3,31)32)10-15(13)36(33,34)27-18/h4-5,10-11,26,29H,6-9H2,1-3H3,(H,24,27)

InChIKey

ZJVKQCYELYHBTF-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(3,3,3-trifluoropropyl)pyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	552.11928	218.5
[M+Na]+	574.10122	226.6
[M-H]-	550.10472	213.8
[M+NH4]+	569.14582	219.8
[M+K]+	590.07516	218.7
[M+H-H2O]+	534.10926	208.9
[M+HCOO]-	596.11020	216.1
[M+CH3COO]-	610.12585	243.3
[M+Na-2H]-	572.08667	221.6
[M]+	551.11145	220.9
[M]-	551.11255	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11928

218.5

[M+Na]+

574.10122

226.6

[M-H]-

550.10472

213.8

[M+NH4]+

569.14582

219.8

[M+K]+

590.07516

218.7

[M+H-H2O]+

534.10926

208.9

[M+HCOO]-

596.11020

216.1

[M+CH3COO]-

610.12585

243.3

[M+Na-2H]-

572.08667

221.6

[M]+

551.11145

220.9

[M]-

551.11255

220.9

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

N-[3-[5-hydroxy-2-isopentyl-3-oxo-6-(3,3,3-trifluoropropyl)pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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