PubChemLite - Chembl1098696 (C22H21Cl3N4O2S)

Structural Information

Molecular Formula

SMILES

CS(=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/C22H21Cl3N4O2S/c1-32(31)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

LMXGOWNIGCDDEQ-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-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]+	511.05235	211.9
[M+Na]+	533.03429	219.4
[M-H]-	509.03779	219.1
[M+NH4]+	528.07889	217.9
[M+K]+	549.00823	211.8
[M+H-H2O]+	493.04233	202.4
[M+HCOO]-	555.04327	208.8
[M+CH3COO]-	569.05892	218.1
[M+Na-2H]-	531.01974	205.3
[M]+	510.04452	214.9
[M]-	510.04562	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.05235

211.9

[M+Na]+

533.03429

219.4

[M-H]-

509.03779

219.1

[M+NH4]+

528.07889

217.9

[M+K]+

549.00823

211.8

[M+H-H2O]+

493.04233

202.4

[M+HCOO]-

555.04327

208.8

[M+CH3COO]-

569.05892

218.1

[M+Na-2H]-

531.01974

205.3

[M]+

510.04452

214.9

[M]-

510.04562

214.9

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

Chembl1098696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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