PubChemLite - Chembl212470 (C22H15BrN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C(=CC=C5)Br)O

InChI

InChI=1S/C22H15BrN4O4S/c23-15-9-4-10-16-18(15)25-20(26-32(16,30)31)17-19(28)14-8-5-11-24-21(14)27(22(17)29)12-13-6-2-1-3-7-13/h1-11,28H,12H2,(H,25,26)

InChIKey

CFBIVXQQMNLCQX-UHFFFAOYSA-N

Compound name

1-benzyl-3-(5-bromo-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]+	511.00701	197.2
[M+Na]+	532.98895	210.9
[M-H]-	508.99245	204.1
[M+NH4]+	528.03355	205.5
[M+K]+	548.96289	196.5
[M+H-H2O]+	492.99699	194.1
[M+HCOO]-	554.99793	204.5
[M+CH3COO]-	569.01358	206.9
[M+Na-2H]-	530.97440	204.3
[M]+	509.99918	218.0
[M]-	510.00028	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.00701

197.2

[M+Na]+

532.98895

210.9

[M-H]-

508.99245

204.1

[M+NH4]+

528.03355

205.5

[M+K]+

548.96289

196.5

[M+H-H2O]+

492.99699

194.1

[M+HCOO]-

554.99793

204.5

[M+CH3COO]-

569.01358

206.9

[M+Na-2H]-

530.97440

204.3

[M]+

509.99918

218.0

[M]-

510.00028

218.0

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

Chembl212470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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