PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(2-methylbutyl)amino]- (C20H21N5O4S)

Structural Information

Molecular Formula

SMILES

CCC(C)CNN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C20H21N5O4S/c1-3-12(2)11-22-25-19-13(7-6-10-21-19)17(26)16(20(25)27)18-23-14-8-4-5-9-15(14)30(28,29)24-18/h4-10,12,22,26H,3,11H2,1-2H3,(H,23,24)

InChIKey

PQRSXBTYJBHUAD-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-methylbutylamino)-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]+	428.13872	197.7
[M+Na]+	450.12066	207.5
[M-H]-	426.12416	198.7
[M+NH4]+	445.16526	205.0
[M+K]+	466.09460	199.9
[M+H-H2O]+	410.12870	188.0
[M+HCOO]-	472.12964	205.8
[M+CH3COO]-	486.14529	204.9
[M+Na-2H]-	448.10611	202.7
[M]+	427.13089	200.7
[M]-	427.13199	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13872

197.7

[M+Na]+

450.12066

207.5

[M-H]-

426.12416

198.7

[M+NH4]+

445.16526

205.0

[M+K]+

466.09460

199.9

[M+H-H2O]+

410.12870

188.0

[M+HCOO]-

472.12964

205.8

[M+CH3COO]-

486.14529

204.9

[M+Na-2H]-

448.10611

202.7

[M]+

427.13089

200.7

[M]-

427.13199

200.7

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-methylbutyl)amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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