PubChemLite - Chembl550312 (C19H18BrN3O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=C(S2)Br)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C19H18BrN3O4S2/c1-10(2)7-8-23-18(25)15(16(24)11-9-14(20)28-19(11)23)17-21-12-5-3-4-6-13(12)29(26,27)22-17/h3-6,9-10,24H,7-8H2,1-2H3,(H,21,22)

InChIKey

VKHVBQNVUGRJDZ-UHFFFAOYSA-N

Compound name

2-bromo-5-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-7-(3-methylbutyl)thieno[2,3-b]pyridin-6-one

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]+	495.99950	181.5
[M+Na]+	517.98144	196.7
[M-H]-	493.98494	187.3
[M+NH4]+	513.02604	195.1
[M+K]+	533.95538	182.4
[M+H-H2O]+	477.98948	183.1
[M+HCOO]-	539.99042	186.8
[M+CH3COO]-	554.00607	193.1
[M+Na-2H]-	515.96689	185.9
[M]+	494.99167	206.8
[M]-	494.99277	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.99950

181.5

[M+Na]+

517.98144

196.7

[M-H]-

493.98494

187.3

[M+NH4]+

513.02604

195.1

[M+K]+

533.95538

182.4

[M+H-H2O]+

477.98948

183.1

[M+HCOO]-

539.99042

186.8

[M+CH3COO]-

554.00607

193.1

[M+Na-2H]-

515.96689

185.9

[M]+

494.99167

206.8

[M]-

494.99277

206.8

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

Chembl550312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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