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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

LHJLDEIDPGPPRY-UHFFFAOYSA-N

Compound name

1-(2,2-dimethylpropylamino)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-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	201.9
[M+Na]+	450.12066	212.3
[M-H]-	426.12416	203.1
[M+NH4]+	445.16526	209.4
[M+K]+	466.09460	204.9
[M+H-H2O]+	410.12870	192.6
[M+HCOO]-	472.12964	209.3
[M+CH3COO]-	486.14529	209.2
[M+Na-2H]-	448.10611	208.7
[M]+	427.13089	204.8
[M]-	427.13199	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13872

201.9

[M+Na]+

450.12066

212.3

[M-H]-

426.12416

203.1

[M+NH4]+

445.16526

209.4

[M+K]+

466.09460

204.9

[M+H-H2O]+

410.12870

192.6

[M+HCOO]-

472.12964

209.3

[M+CH3COO]-

486.14529

209.2

[M+Na-2H]-

448.10611

208.7

[M]+

427.13089

204.8

[M]-

427.13199

204.8

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, 1-[(2,2-dimethylpropyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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