PubChemLite - Chembl154234 (C23H21Cl3N4O2S)

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)Cl)Cl

InChI

InChI=1S/C23H21Cl3N4O2S/c1-13(2)12-27-21-11-16(10-18-22(21)28-29-23(18)26)30-33(31,32)17-5-3-4-14(8-17)15-6-7-19(24)20(25)9-15/h3-11,13,27,30H,12H2,1-2H3,(H,28,29)

InChIKey

IJWDHPNPWDVXQQ-UHFFFAOYSA-N

Compound name

N-[3-chloro-7-(2-methylpropylamino)-2H-indazol-5-yl]-3-(3,4-dichlorophenyl)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]+	523.05238	217.2
[M+Na]+	545.03432	227.3
[M-H]-	521.03782	223.5
[M+NH4]+	540.07892	224.9
[M+K]+	561.00826	218.5
[M+H-H2O]+	505.04236	209.9
[M+HCOO]-	567.04330	218.0
[M+CH3COO]-	581.05895	224.3
[M+Na-2H]-	543.01977	217.0
[M]+	522.04455	224.8
[M]-	522.04565	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.05238

217.2

[M+Na]+

545.03432

227.3

[M-H]-

521.03782

223.5

[M+NH4]+

540.07892

224.9

[M+K]+

561.00826

218.5

[M+H-H2O]+

505.04236

209.9

[M+HCOO]-

567.04330

218.0

[M+CH3COO]-

581.05895

224.3

[M+Na-2H]-

543.01977

217.0

[M]+

522.04455

224.8

[M]-

522.04565

224.8

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

Chembl154234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe