PubChemLite - Chembl440017 (C23H18N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C23H18N4O4S/c28-20-16-9-6-13-24-22(16)27(14-12-15-7-2-1-3-8-15)23(29)19(20)21-25-17-10-4-5-11-18(17)32(30,31)26-21/h1-11,13,28H,12,14H2,(H,25,26)

InChIKey

BXDPBZSKTIKSQJ-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-phenylethyl)-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]+	447.11218	205.2
[M+Na]+	469.09412	216.2
[M-H]-	445.09762	209.2
[M+NH4]+	464.13872	211.3
[M+K]+	485.06806	207.0
[M+H-H2O]+	429.10216	193.3
[M+HCOO]-	491.10310	213.5
[M+CH3COO]-	505.11875	212.3
[M+Na-2H]-	467.07957	210.6
[M]+	446.10435	207.3
[M]-	446.10545	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.11218

205.2

[M+Na]+

469.09412

216.2

[M-H]-

445.09762

209.2

[M+NH4]+

464.13872

211.3

[M+K]+

485.06806

207.0

[M+H-H2O]+

429.10216

193.3

[M+HCOO]-

491.10310

213.5

[M+CH3COO]-

505.11875

212.3

[M+Na-2H]-

467.07957

210.6

[M]+

446.10435

207.3

[M]-

446.10545

207.3

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

Chembl440017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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