PubChemLite - Schembl6236792 (C21H22N4O4S)

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

InChI

InChI=1S/C21H22N4O4S/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,9-10,22H2,1-2H3,(H,23,24)

InChIKey

WFHVKFJPZXPCMR-UHFFFAOYSA-N

Compound name

3-(7-amino-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]+	427.14345	199.0
[M+Na]+	449.12539	209.2
[M-H]-	425.12889	201.0
[M+NH4]+	444.16999	207.7
[M+K]+	465.09933	201.6
[M+H-H2O]+	409.13343	190.0
[M+HCOO]-	471.13437	207.3
[M+CH3COO]-	485.15002	206.6
[M+Na-2H]-	447.11084	201.7
[M]+	426.13562	201.5
[M]-	426.13672	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.14345

199.0

[M+Na]+

449.12539

209.2

[M-H]-

425.12889

201.0

[M+NH4]+

444.16999

207.7

[M+K]+

465.09933

201.6

[M+H-H2O]+

409.13343

190.0

[M+HCOO]-

471.13437

207.3

[M+CH3COO]-

485.15002

206.6

[M+Na-2H]-

447.11084

201.7

[M]+

426.13562

201.5

[M]-

426.13672

201.5

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

Schembl6236792

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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