PubChemLite - Chembl565177 (C18H19N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=NN2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C18H19N5O4S/c1-10(2)7-8-23-17-11(9-19-21-17)15(24)14(18(23)25)16-20-12-5-3-4-6-13(12)28(26,27)22-16/h3-6,9-10,24H,7-8H2,1-2H3,(H,19,21)(H,20,22)

InChIKey

FSAGKWJBDZGRQB-UHFFFAOYSA-N

Compound name

5-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-7-(3-methylbutyl)-1H-pyrazolo[3,4-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]+	402.12306	192.1
[M+Na]+	424.10500	204.5
[M-H]-	400.10850	192.1
[M+NH4]+	419.14960	201.2
[M+K]+	440.07894	196.4
[M+H-H2O]+	384.11304	184.3
[M+HCOO]-	446.11398	199.7
[M+CH3COO]-	460.12963	200.4
[M+Na-2H]-	422.09045	194.1
[M]+	401.11523	196.4
[M]-	401.11633	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.12306

192.1

[M+Na]+

424.10500

204.5

[M-H]-

400.10850

192.1

[M+NH4]+

419.14960

201.2

[M+K]+

440.07894

196.4

[M+H-H2O]+

384.11304

184.3

[M+HCOO]-

446.11398

199.7

[M+CH3COO]-

460.12963

200.4

[M+Na-2H]-

422.09045

194.1

[M]+

401.11523

196.4

[M]-

401.11633

196.4

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

Chembl565177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe