PubChemLite - Chembl2324748 (C24H21ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CCN1CC(C1)N2C(=CC=N2)C3=C(C=CC(=C3)Cl)OC4=C(C=C(C=C4)S(=O)(=O)NC5=CSC=N5)C#N

InChI

InChI=1S/C24H21ClN6O3S2/c1-2-30-12-18(13-30)31-21(7-8-28-31)20-10-17(25)3-5-23(20)34-22-6-4-19(9-16(22)11-26)36(32,33)29-24-14-35-15-27-24/h3-10,14-15,18,29H,2,12-13H2,1H3

InChIKey

OGBDDOBYHJYBFF-UHFFFAOYSA-N

Compound name

4-[4-chloro-2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-4-yl)benzenesulfonamide

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]+	541.08778	221.8
[M+Na]+	563.06972	230.8
[M-H]-	539.07322	229.4
[M+NH4]+	558.11432	220.1
[M+K]+	579.04366	227.1
[M+H-H2O]+	523.07776	200.2
[M+HCOO]-	585.07870	224.1
[M+CH3COO]-	599.09435	226.5
[M+Na-2H]-	561.05517	217.1
[M]+	540.07995	230.4
[M]-	540.08105	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.08778

221.8

[M+Na]+

563.06972

230.8

[M-H]-

539.07322

229.4

[M+NH4]+

558.11432

220.1

[M+K]+

579.04366

227.1

[M+H-H2O]+

523.07776

200.2

[M+HCOO]-

585.07870

224.1

[M+CH3COO]-

599.09435

226.5

[M+Na-2H]-

561.05517

217.1

[M]+

540.07995

230.4

[M]-

540.08105

230.4

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

Chembl2324748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe