PubChemLite - Schembl6736663 (C23H23N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23N3O5S/c1-13(2)10-11-26-18-7-5-4-6-16(18)21(28)20(23(26)29)22-24-17-9-8-15(14(3)27)12-19(17)32(30,31)25-22/h4-9,12-13,28H,10-11H2,1-3H3,(H,24,25)

InChIKey

QXHMMHBTMBZCMN-UHFFFAOYSA-N

Compound name

3-(7-acetyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-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]+	454.14311	204.7
[M+Na]+	476.12505	214.2
[M-H]-	452.12855	206.8
[M+NH4]+	471.16965	212.4
[M+K]+	492.09899	207.5
[M+H-H2O]+	436.13309	195.5
[M+HCOO]-	498.13403	211.2
[M+CH3COO]-	512.14968	229.9
[M+Na-2H]-	474.11050	205.9
[M]+	453.13528	209.4
[M]-	453.13638	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14311

204.7

[M+Na]+

476.12505

214.2

[M-H]-

452.12855

206.8

[M+NH4]+

471.16965

212.4

[M+K]+

492.09899

207.5

[M+H-H2O]+

436.13309

195.5

[M+HCOO]-

498.13403

211.2

[M+CH3COO]-

512.14968

229.9

[M+Na-2H]-

474.11050

205.9

[M]+

453.13528

209.4

[M]-

453.13638

209.4

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

Schembl6736663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe