PubChemLite - Schembl6235997 (C21H20N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)[N+](=O)[O-])O

InChI

InChI=1S/C21H20N4O6S/c1-12(2)9-10-24-16-6-4-3-5-14(16)19(26)18(21(24)27)20-22-15-8-7-13(25(28)29)11-17(15)32(30,31)23-20/h3-8,11-12,26H,9-10H2,1-2H3,(H,22,23)

InChIKey

CVPLLXFLNVMWMC-UHFFFAOYSA-N

Compound name

4-hydroxy-1-(3-methylbutyl)-3-(7-nitro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)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]+	457.11763	200.6
[M+Na]+	479.09957	207.9
[M-H]-	455.10307	202.8
[M+NH4]+	474.14417	206.8
[M+K]+	495.07351	197.4
[M+H-H2O]+	439.10761	195.2
[M+HCOO]-	501.10855	209.0
[M+CH3COO]-	515.12420	222.5
[M+Na-2H]-	477.08502	206.8
[M]+	456.10980	202.1
[M]-	456.11090	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11763

200.6

[M+Na]+

479.09957

207.9

[M-H]-

455.10307

202.8

[M+NH4]+

474.14417

206.8

[M+K]+

495.07351

197.4

[M+H-H2O]+

439.10761

195.2

[M+HCOO]-

501.10855

209.0

[M+CH3COO]-

515.12420

222.5

[M+Na-2H]-

477.08502

206.8

[M]+

456.10980

202.1

[M]-

456.11090

202.1

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

Schembl6235997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe