PubChemLite - Schembl6235167 (C21H20ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20ClN3O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24)

InChIKey

XVPJGRCQEICSFQ-UHFFFAOYSA-N

Compound name

3-(7-chloro-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]+	446.09358	198.2
[M+Na]+	468.07552	209.8
[M-H]-	444.07902	200.7
[M+NH4]+	463.12012	207.7
[M+K]+	484.04946	201.6
[M+H-H2O]+	428.08356	189.9
[M+HCOO]-	490.08450	201.8
[M+CH3COO]-	504.10015	206.3
[M+Na-2H]-	466.06097	200.7
[M]+	445.08575	204.3
[M]-	445.08685	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09358

198.2

[M+Na]+

468.07552

209.8

[M-H]-

444.07902

200.7

[M+NH4]+

463.12012

207.7

[M+K]+

484.04946

201.6

[M+H-H2O]+

428.08356

189.9

[M+HCOO]-

490.08450

201.8

[M+CH3COO]-

504.10015

206.3

[M+Na-2H]-

466.06097

200.7

[M]+

445.08575

204.3

[M]-

445.08685

204.3

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

Schembl6235167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe