PubChemLite - Schembl6207951 (C23H22N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC#N)O

InChI

InChI=1S/C23H22N4O5S/c1-14(2)9-11-27-18-6-4-3-5-16(18)21(28)20(23(27)29)22-25-17-8-7-15(32-12-10-24)13-19(17)33(30,31)26-22/h3-8,13-14,28H,9,11-12H2,1-2H3,(H,25,26)

InChIKey

ASEHSPALIIDQCR-UHFFFAOYSA-N

Compound name

2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile

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]+	467.13838	213.4
[M+Na]+	489.12032	224.8
[M-H]-	465.12382	213.9
[M+NH4]+	484.16492	219.5
[M+K]+	505.09426	215.8
[M+H-H2O]+	449.12836	197.6
[M+HCOO]-	511.12930	218.0
[M+CH3COO]-	525.14495	218.6
[M+Na-2H]-	487.10577	214.3
[M]+	466.13055	212.9
[M]-	466.13165	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13838

213.4

[M+Na]+

489.12032

224.8

[M-H]-

465.12382

213.9

[M+NH4]+

484.16492

219.5

[M+K]+

505.09426

215.8

[M+H-H2O]+

449.12836

197.6

[M+HCOO]-

511.12930

218.0

[M+CH3COO]-

525.14495

218.6

[M+Na-2H]-

487.10577

214.3

[M]+

466.13055

212.9

[M]-

466.13165

212.9

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

Schembl6207951

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe