PubChemLite - Schembl5209929 (C20H22Cl2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=C(C(=N1)CNS(=O)(=O)C)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C20H22Cl2N4O2S2/c1-13(2)26-20(29-17-10-15(21)9-16(22)11-17)18(8-14-4-6-23-7-5-14)19(25-26)12-24-30(3,27)28/h4-7,9-11,13,24H,8,12H2,1-3H3

InChIKey

XWZBFWRTWAQXAZ-UHFFFAOYSA-N

Compound name

N-[[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methyl]methanesulfonamide

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]+	485.06340	208.0
[M+Na]+	507.04534	217.9
[M-H]-	483.04884	214.4
[M+NH4]+	502.08994	216.0
[M+K]+	523.01928	209.2
[M+H-H2O]+	467.05338	200.5
[M+HCOO]-	529.05432	208.1
[M+CH3COO]-	543.06997	232.7
[M+Na-2H]-	505.03079	205.0
[M]+	484.05557	216.3
[M]-	484.05667	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.06340

208.0

[M+Na]+

507.04534

217.9

[M-H]-

483.04884

214.4

[M+NH4]+

502.08994

216.0

[M+K]+

523.01928

209.2

[M+H-H2O]+

467.05338

200.5

[M+HCOO]-

529.05432

208.1

[M+CH3COO]-

543.06997

232.7

[M+Na-2H]-

505.03079

205.0

[M]+

484.05557

216.3

[M]-

484.05667

216.3

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

Schembl5209929

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe