PubChemLite - N-[3-[5-hydroxy-3-oxo-6-(2-thienyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C21H18F3N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CC4(CC4)C(F)(F)F)C5=CC=CS5)O

InChI

InChI=1S/C21H18F3N5O6S3/c1-37(32,33)27-11-4-5-12-14(9-11)38(34,35)28-18(25-12)15-17(30)16(13-3-2-8-36-13)26-29(19(15)31)10-20(6-7-20)21(22,23)24/h2-5,8-9,27,30H,6-7,10H2,1H3,(H,25,28)

InChIKey

OWHFDRSVDOOTEO-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]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]+	590.04438	215.6
[M+Na]+	612.02632	225.5
[M-H]-	588.02982	215.9
[M+NH4]+	607.07092	214.7
[M+K]+	628.00026	216.3
[M+H-H2O]+	572.03436	209.9
[M+HCOO]-	634.03530	212.4
[M+CH3COO]-	648.05095	219.3
[M+Na-2H]-	610.01177	222.1
[M]+	589.03655	219.4
[M]-	589.03765	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.04438

215.6

[M+Na]+

612.02632

225.5

[M-H]-

588.02982

215.9

[M+NH4]+

607.07092

214.7

[M+K]+

628.00026

216.3

[M+H-H2O]+

572.03436

209.9

[M+HCOO]-

634.03530

212.4

[M+CH3COO]-

648.05095

219.3

[M+Na-2H]-

610.01177

222.1

[M]+

589.03655

219.4

[M]-

589.03765

219.4

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-3-oxo-6-(2-thienyl)-2-[[1-(trifluoromethyl)cyclopropyl]methyl]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