PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-1-[(1-ethylbutyl)amino]-4-hydroxy- (C21H23N5O4S)

Structural Information

Molecular Formula

SMILES

CCCC(CC)NN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C21H23N5O4S/c1-3-8-13(4-2)24-26-20-14(9-7-12-22-20)18(27)17(21(26)28)19-23-15-10-5-6-11-16(15)31(29,30)25-19/h5-7,9-13,24,27H,3-4,8H2,1-2H3,(H,23,25)

InChIKey

ZCFBPNGTCNWHHU-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(hexan-3-ylamino)-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]+	442.15434	201.6
[M+Na]+	464.13628	210.9
[M-H]-	440.13978	202.4
[M+NH4]+	459.18088	208.3
[M+K]+	480.11022	203.2
[M+H-H2O]+	424.14432	191.7
[M+HCOO]-	486.14526	209.4
[M+CH3COO]-	500.16091	208.4
[M+Na-2H]-	462.12173	206.1
[M]+	441.14651	204.9
[M]-	441.14761	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15434

201.6

[M+Na]+

464.13628

210.9

[M-H]-

440.13978

202.4

[M+NH4]+

459.18088

208.3

[M+K]+

480.11022

203.2

[M+H-H2O]+

424.14432

191.7

[M+HCOO]-

486.14526

209.4

[M+CH3COO]-

500.16091

208.4

[M+Na-2H]-

462.12173

206.1

[M]+

441.14651

204.9

[M]-

441.14761

204.9

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)-1-[(1-ethylbutyl)amino]-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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