PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)amino]- (C22H17N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C22H17N5O4S/c1-13-7-2-3-9-15(13)25-27-21-14(8-6-12-23-21)19(28)18(22(27)29)20-24-16-10-4-5-11-17(16)32(30,31)26-20/h2-12,25,28H,1H3,(H,24,26)

InChIKey

MZENXQMBZWNDGC-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-methylanilino)-1,8-naphthyridin-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]+	448.10741	203.9
[M+Na]+	470.08935	215.3
[M-H]-	446.09285	208.4
[M+NH4]+	465.13395	209.9
[M+K]+	486.06329	206.3
[M+H-H2O]+	430.09739	192.5
[M+HCOO]-	492.09833	213.4
[M+CH3COO]-	506.11398	211.3
[M+Na-2H]-	468.07480	210.3
[M]+	447.09958	205.8
[M]-	447.10068	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.10741

203.9

[M+Na]+

470.08935

215.3

[M-H]-

446.09285

208.4

[M+NH4]+

465.13395

209.9

[M+K]+

486.06329

206.3

[M+H-H2O]+

430.09739

192.5

[M+HCOO]-

492.09833

213.4

[M+CH3COO]-

506.11398

211.3

[M+Na-2H]-

468.07480

210.3

[M]+

447.09958

205.8

[M]-

447.10068

205.8

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

1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylphenyl)amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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