PubChemLite - Chembl156734 (C23H22Cl2N4O2S)

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

InChI

InChI=1S/C23H22Cl2N4O2S/c1-14(2)13-26-21-12-18(11-20-22(21)27-28-23(20)25)29-32(30,31)19-5-3-4-16(10-19)15-6-8-17(24)9-7-15/h3-12,14,26,29H,13H2,1-2H3,(H,27,28)

InChIKey

KDXUHUVBEDXCRR-UHFFFAOYSA-N

Compound name

N-[3-chloro-7-(2-methylpropylamino)-2H-indazol-5-yl]-3-(4-chlorophenyl)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]+	489.09133	212.2
[M+Na]+	511.07327	221.9
[M-H]-	487.07677	219.5
[M+NH4]+	506.11787	220.8
[M+K]+	527.04721	212.8
[M+H-H2O]+	471.08131	204.3
[M+HCOO]-	533.08225	218.3
[M+CH3COO]-	547.09790	220.2
[M+Na-2H]-	509.05872	213.7
[M]+	488.08350	219.1
[M]-	488.08460	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09133

212.2

[M+Na]+

511.07327

221.9

[M-H]-

487.07677

219.5

[M+NH4]+

506.11787

220.8

[M+K]+

527.04721

212.8

[M+H-H2O]+

471.08131

204.3

[M+HCOO]-

533.08225

218.3

[M+CH3COO]-

547.09790

220.2

[M+Na-2H]-

509.05872

213.7

[M]+

488.08350

219.1

[M]-

488.08460

219.1

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

Chembl156734

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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