PubChemLite - Pyrazole derivative 3 (C22H21Cl3N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21Cl3N4O3S/c1-33(31,32)21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

InChIKey

WUMRQUSTSNHTOT-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfonyl-N-piperidin-1-ylpyrazole-3-carboxamide

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]+	527.04728	217.7
[M+Na]+	549.02922	225.6
[M-H]-	525.03272	225.2
[M+NH4]+	544.07382	223.0
[M+K]+	565.00316	218.3
[M+H-H2O]+	509.03726	208.3
[M+HCOO]-	571.03820	214.3
[M+CH3COO]-	585.05385	223.8
[M+Na-2H]-	547.01467	213.2
[M]+	526.03945	221.2
[M]-	526.04055	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.04728

217.7

[M+Na]+

549.02922

225.6

[M-H]-

525.03272

225.2

[M+NH4]+

544.07382

223.0

[M+K]+

565.00316

218.3

[M+H-H2O]+

509.03726

208.3

[M+HCOO]-

571.03820

214.3

[M+CH3COO]-

585.05385

223.8

[M+Na-2H]-

547.01467

213.2

[M]+

526.03945

221.2

[M]-

526.04055

221.2

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

Pyrazole derivative 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe