PubChemLite - Schembl6232817 (C22H23N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OC)O

InChI

InChI=1S/C22H23N3O5S/c1-13(2)10-11-25-17-7-5-4-6-15(17)20(26)19(22(25)27)21-23-16-9-8-14(30-3)12-18(16)31(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)

InChIKey

PZDPIIVNPZHVPR-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-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]+	442.14311	202.3
[M+Na]+	464.12505	212.4
[M-H]-	440.12855	204.6
[M+NH4]+	459.16965	210.8
[M+K]+	480.09899	205.8
[M+H-H2O]+	424.13309	192.8
[M+HCOO]-	486.13403	210.0
[M+CH3COO]-	500.14968	210.0
[M+Na-2H]-	462.11050	204.8
[M]+	441.13528	207.9
[M]-	441.13638	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14311

202.3

[M+Na]+

464.12505

212.4

[M-H]-

440.12855

204.6

[M+NH4]+

459.16965

210.8

[M+K]+

480.09899

205.8

[M+H-H2O]+

424.13309

192.8

[M+HCOO]-

486.13403

210.0

[M+CH3COO]-

500.14968

210.0

[M+Na-2H]-

462.11050

204.8

[M]+

441.13528

207.9

[M]-

441.13638

207.9

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

Schembl6232817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe