PubChemLite - Chembl212120 (C23H18N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C23H18N4O4S/c1-14-9-10-17-18(12-14)32(30,31)26-21(25-17)19-20(28)16-8-5-11-24-22(16)27(23(19)29)13-15-6-3-2-4-7-15/h2-12,28H,13H2,1H3,(H,25,26)

InChIKey

SXYSELLEJCRTPX-UHFFFAOYSA-N

Compound name

1-benzyl-4-hydroxy-3-(7-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-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	206.4
[M+Na]+	469.09412	218.2
[M-H]-	445.09762	210.8
[M+NH4]+	464.13872	212.8
[M+K]+	485.06806	209.0
[M+H-H2O]+	429.10216	194.7
[M+HCOO]-	491.10310	214.5
[M+CH3COO]-	505.11875	213.8
[M+Na-2H]-	467.07957	211.0
[M]+	446.10435	209.0
[M]-	446.10545	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.11218

206.4

[M+Na]+

469.09412

218.2

[M-H]-

445.09762

210.8

[M+NH4]+

464.13872

212.8

[M+K]+

485.06806

209.0

[M+H-H2O]+

429.10216

194.7

[M+HCOO]-

491.10310

214.5

[M+CH3COO]-

505.11875

213.8

[M+Na-2H]-

467.07957

211.0

[M]+

446.10435

209.0

[M]-

446.10545

209.0

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

Chembl212120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe