PubChemLite - Chembl565006 (C19H19N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CS2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)O)O

InChI

InChI=1S/C19H19N3O5S2/c1-10(2)5-7-22-18(25)15(16(24)12-6-8-28-19(12)22)17-20-13-4-3-11(23)9-14(13)29(26,27)21-17/h3-4,6,8-10,23-24H,5,7H2,1-2H3,(H,20,21)

InChIKey

CRKLSNXPPOSLRY-UHFFFAOYSA-N

Compound name

4-hydroxy-5-(7-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-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]+	434.08388	193.6
[M+Na]+	456.06582	205.4
[M-H]-	432.06932	195.3
[M+NH4]+	451.11042	204.4
[M+K]+	472.03976	197.7
[M+H-H2O]+	416.07386	188.2
[M+HCOO]-	478.07480	198.4
[M+CH3COO]-	492.09045	202.1
[M+Na-2H]-	454.05127	195.2
[M]+	433.07605	200.5
[M]-	433.07715	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.08388

193.6

[M+Na]+

456.06582

205.4

[M-H]-

432.06932

195.3

[M+NH4]+

451.11042

204.4

[M+K]+

472.03976

197.7

[M+H-H2O]+

416.07386

188.2

[M+HCOO]-

478.07480

198.4

[M+CH3COO]-

492.09045

202.1

[M+Na-2H]-

454.05127

195.2

[M]+

433.07605

200.5

[M]-

433.07715

200.5

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

Chembl565006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe