PubChemLite - Chembl261697 (C19H19N5O7S3)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C19H19N5O7S3/c1-31-8-7-24-19(26)15(17(25)16(21-24)13-4-3-9-32-13)18-20-12-6-5-11(22-33(2,27)28)10-14(12)34(29,30)23-18/h3-6,9-10,22,25H,7-8H2,1-2H3,(H,20,23)

InChIKey

UTAUTKBZZAEGES-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(2-methoxyethyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	526.05198	212.2
[M+Na]+	548.03392	221.7
[M-H]-	524.03742	214.4
[M+NH4]+	543.07852	216.3
[M+K]+	564.00786	213.2
[M+H-H2O]+	508.04196	206.7
[M+HCOO]-	570.04290	213.5
[M+CH3COO]-	584.05855	234.7
[M+Na-2H]-	546.01937	217.4
[M]+	525.04415	217.8
[M]-	525.04525	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.05198

212.2

[M+Na]+

548.03392

221.7

[M-H]-

524.03742

214.4

[M+NH4]+

543.07852

216.3

[M+K]+

564.00786

213.2

[M+H-H2O]+

508.04196

206.7

[M+HCOO]-

570.04290

213.5

[M+CH3COO]-

584.05855

234.7

[M+Na-2H]-

546.01937

217.4

[M]+

525.04415

217.8

[M]-

525.04525

217.8

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

Chembl261697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe