PubChemLite - Chembl421824 (C24H22ClF3N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)CNC1=CC(=CC2=C(NN=C12)Cl)NS(=O)(=O)C3=CC=CC(=C3)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H22ClF3N4O2S/c1-14(2)13-29-21-12-18(11-20-22(21)30-31-23(20)25)32-35(33,34)19-5-3-4-16(10-19)15-6-8-17(9-7-15)24(26,27)28/h3-12,14,29,32H,13H2,1-2H3,(H,30,31)

InChIKey

RCCKJVSWJIPUFI-UHFFFAOYSA-N

Compound name

N-[3-chloro-7-(2-methylpropylamino)-2H-indazol-5-yl]-3-[4-(trifluoromethyl)phenyl]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]+	523.11768	218.4
[M+Na]+	545.09962	227.9
[M-H]-	521.10312	222.4
[M+NH4]+	540.14422	224.9
[M+K]+	561.07356	218.4
[M+H-H2O]+	505.10766	207.5
[M+HCOO]-	567.10860	224.5
[M+CH3COO]-	581.12425	242.3
[M+Na-2H]-	543.08507	219.9
[M]+	522.10985	220.9
[M]-	522.11095	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11768

218.4

[M+Na]+

545.09962

227.9

[M-H]-

521.10312

222.4

[M+NH4]+

540.14422

224.9

[M+K]+

561.07356

218.4

[M+H-H2O]+

505.10766

207.5

[M+HCOO]-

567.10860

224.5

[M+CH3COO]-

581.12425

242.3

[M+Na-2H]-

543.08507

219.9

[M]+

522.10985

220.9

[M]-

522.11095

220.9

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

Chembl421824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe