PubChemLite - Chembl1088222 (C22H21Cl3N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(N=C(N1C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCC4

InChI

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

InChIKey

XHUGETFAQBCPHR-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylsulfonyl-N-piperidin-1-ylimidazole-4-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.

Chembl1088222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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