PubChemLite - N-[3-[5-hydroxy-2-isopentyl-3-oxo-6-[(z)-3,3,3-trifluoro-2-methyl-prop-1-enyl]pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C21H24F3N5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24F3N5O6S2/c1-11(2)7-8-29-20(31)17(18(30)15(26-29)9-12(3)21(22,23)24)19-25-14-6-5-13(27-36(4,32)33)10-16(14)37(34,35)28-19/h5-6,9-11,27,30H,7-8H2,1-4H3,(H,25,28)/b12-9-

InChIKey

SBZFOUCYBBGDBW-XFXZXTDPSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-[(Z)-3,3,3-trifluoro-2-methylprop-1-enyl]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]+	564.11928	220.5
[M+Na]+	586.10122	228.1
[M-H]-	562.10472	215.7
[M+NH4]+	581.14582	221.2
[M+K]+	602.07516	220.2
[M+H-H2O]+	546.10926	211.2
[M+HCOO]-	608.11020	217.0
[M+CH3COO]-	622.12585	245.8
[M+Na-2H]-	584.08667	222.7
[M]+	563.11145	222.0
[M]-	563.11255	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.11928

220.5

[M+Na]+

586.10122

228.1

[M-H]-

562.10472

215.7

[M+NH4]+

581.14582

221.2

[M+K]+

602.07516

220.2

[M+H-H2O]+

546.10926

211.2

[M+HCOO]-

608.11020

217.0

[M+CH3COO]-

622.12585

245.8

[M+Na-2H]-

584.08667

222.7

[M]+

563.11145

222.0

[M]-

563.11255

222.0

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-[(z)-3,3,3-trifluoro-2-methyl-prop-1-enyl]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

Patent stripe