PubChemLite - Schembl6235397 (C23H26N4O4S)

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(C)C)O

InChI

InChI=1S/C23H26N4O4S/c1-14(2)11-12-27-18-8-6-5-7-16(18)21(28)20(23(27)29)22-24-17-10-9-15(26(3)4)13-19(17)32(30,31)25-22/h5-10,13-14,28H,11-12H2,1-4H3,(H,24,25)

InChIKey

DSEWXQNWSVUQBY-UHFFFAOYSA-N

Compound name

3-[7-(dimethylamino)-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]+	455.17476	205.9
[M+Na]+	477.15670	215.0
[M-H]-	453.16020	209.2
[M+NH4]+	472.20130	214.2
[M+K]+	493.13064	208.8
[M+H-H2O]+	437.16474	196.2
[M+HCOO]-	499.16568	214.5
[M+CH3COO]-	513.18133	213.3
[M+Na-2H]-	475.14215	208.0
[M]+	454.16693	210.9
[M]-	454.16803	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17476

205.9

[M+Na]+

477.15670

215.0

[M-H]-

453.16020

209.2

[M+NH4]+

472.20130

214.2

[M+K]+

493.13064

208.8

[M+H-H2O]+

437.16474

196.2

[M+HCOO]-

499.16568

214.5

[M+CH3COO]-

513.18133

213.3

[M+Na-2H]-

475.14215

208.0

[M]+

454.16693

210.9

[M]-

454.16803

210.9

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

Schembl6235397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe