PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(1-phenylethyl)amino]- (C23H19N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C23H19N5O4S/c1-14(15-8-3-2-4-9-15)26-28-22-16(10-7-13-24-22)20(29)19(23(28)30)21-25-17-11-5-6-12-18(17)33(31,32)27-21/h2-14,26,29H,1H3,(H,25,27)

InChIKey

UGOQLIRAZGGSRO-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(1-phenylethylamino)-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]+	462.12306	205.6
[M+Na]+	484.10500	215.2
[M-H]-	460.10850	209.6
[M+NH4]+	479.14960	210.7
[M+K]+	500.07894	206.8
[M+H-H2O]+	444.11304	194.2
[M+HCOO]-	506.11398	213.9
[M+CH3COO]-	520.12963	212.2
[M+Na-2H]-	482.09045	211.6
[M]+	461.11523	206.8
[M]-	461.11633	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12306

205.6

[M+Na]+

484.10500

215.2

[M-H]-

460.10850

209.6

[M+NH4]+

479.14960

210.7

[M+K]+

500.07894

206.8

[M+H-H2O]+

444.11304

194.2

[M+HCOO]-

506.11398

213.9

[M+CH3COO]-

520.12963

212.2

[M+Na-2H]-

482.09045

211.6

[M]+

461.11523

206.8

[M]-

461.11633

206.8

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-[(1-phenylethyl)amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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