PubChemLite - Schembl25387048 (C21H20ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=NSC(=N2)C(=O)NC34CC(C3)(C4)C5=NN(C=C5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C21H20ClN5O3S2/c1-32(29,30)21(7-8-21)18-23-17(31-26-18)16(28)24-20-10-19(11-20,12-20)15-6-9-27(25-15)14-4-2-13(22)3-5-14/h2-6,9H,7-8,10-12H2,1H3,(H,24,28)

InChIKey

UILCKBMTVFRBMT-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3-(1-methylsulfonylcyclopropyl)-1,2,4-thiadiazole-5-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]+	490.07688	193.0
[M+Na]+	512.05882	195.3
[M-H]-	488.06232	198.3
[M+NH4]+	507.10342	186.6
[M+K]+	528.03276	198.9
[M+H-H2O]+	472.06686	177.6
[M+HCOO]-	534.06780	192.4
[M+CH3COO]-	548.08345	196.6
[M+Na-2H]-	510.04427	194.8
[M]+	489.06905	222.1
[M]-	489.07015	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.07688

193.0

[M+Na]+

512.05882

195.3

[M-H]-

488.06232

198.3

[M+NH4]+

507.10342

186.6

[M+K]+

528.03276

198.9

[M+H-H2O]+

472.06686

177.6

[M+HCOO]-

534.06780

192.4

[M+CH3COO]-

548.08345

196.6

[M+Na-2H]-

510.04427

194.8

[M]+

489.06905

222.1

[M]-

489.07015

222.1

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

Schembl25387048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe