PubChemLite - Chembl255240 (C20H21N5O6S3)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=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/C20H21N5O6S3/c1-4-11(2)25-20(27)16(18(26)17(22-25)14-6-5-9-32-14)19-21-13-8-7-12(23-33(3,28)29)10-15(13)34(30,31)24-19/h5-11,23,26H,4H2,1-3H3,(H,21,24)

InChIKey

AJHJVPVCTKBBDI-UHFFFAOYSA-N

Compound name

N-[3-(2-butan-2-yl-5-hydroxy-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]+	524.07265	212.5
[M+Na]+	546.05459	221.7
[M-H]-	522.05809	214.7
[M+NH4]+	541.09919	216.8
[M+K]+	562.02853	213.0
[M+H-H2O]+	506.06263	207.3
[M+HCOO]-	568.06357	212.3
[M+CH3COO]-	582.07922	236.0
[M+Na-2H]-	544.04004	216.2
[M]+	523.06482	216.9
[M]-	523.06592	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.07265

212.5

[M+Na]+

546.05459

221.7

[M-H]-

522.05809

214.7

[M+NH4]+

541.09919

216.8

[M+K]+

562.02853

213.0

[M+H-H2O]+

506.06263

207.3

[M+HCOO]-

568.06357

212.3

[M+CH3COO]-

582.07922

236.0

[M+Na-2H]-

544.04004

216.2

[M]+

523.06482

216.9

[M]-

523.06592

216.9

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

Chembl255240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe