PubChemLite - Chembl260930 (C18H21BrN4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O)Br

InChI

InChI=1S/C18H21BrN4O6S2/c1-10(2)6-7-23-9-12(19)16(24)15(18(23)25)17-20-13-5-4-11(21-30(3,26)27)8-14(13)31(28,29)22-17/h4-5,8-10,21,24H,6-7H2,1-3H3,(H,20,22)

InChIKey

HHVBXYOPXVQGOU-UHFFFAOYSA-N

Compound name

N-[3-[5-bromo-4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-3-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]+	533.01588	183.5
[M+Na]+	554.99782	194.8
[M-H]-	531.00132	186.9
[M+NH4]+	550.04242	191.6
[M+K]+	570.97176	180.5
[M+H-H2O]+	515.00586	183.3
[M+HCOO]-	577.00680	186.6
[M+CH3COO]-	591.02245	234.2
[M+Na-2H]-	552.98327	190.4
[M]+	532.00805	206.7
[M]-	532.00915	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.01588

183.5

[M+Na]+

554.99782

194.8

[M-H]-

531.00132

186.9

[M+NH4]+

550.04242

191.6

[M+K]+

570.97176

180.5

[M+H-H2O]+

515.00586

183.3

[M+HCOO]-

577.00680

186.6

[M+CH3COO]-

591.02245

234.2

[M+Na-2H]-

552.98327

190.4

[M]+

532.00805

206.7

[M]-

532.00915

206.7

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

Chembl260930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe