PubChemLite - Pclx-001 (C24H30Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1C)CC(C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl

InChI

InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3

InChIKey

WKTSLVQYGBHNRV-UHFFFAOYSA-N

Compound name

2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-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]+	537.16008	224.8
[M+Na]+	559.14202	232.2
[M-H]-	535.14552	229.7
[M+NH4]+	554.18662	226.5
[M+K]+	575.11596	223.3
[M+H-H2O]+	519.15006	214.1
[M+HCOO]-	581.15100	221.5
[M+CH3COO]-	595.16665	229.5
[M+Na-2H]-	557.12747	219.2
[M]+	536.15225	227.3
[M]-	536.15335	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16008

224.8

[M+Na]+

559.14202

232.2

[M-H]-

535.14552

229.7

[M+NH4]+

554.18662

226.5

[M+K]+

575.11596

223.3

[M+H-H2O]+

519.15006

214.1

[M+HCOO]-

581.15100

221.5

[M+CH3COO]-

595.16665

229.5

[M+Na-2H]-

557.12747

219.2

[M]+

536.15225

227.3

[M]-

536.15335

227.3

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

Pclx-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe