PubChemLite - Schembl24462292 (C20H18ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=NSC(=N2)C(=O)NC34CC(C3)(C4)C5=NC(=NO5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C20H18ClN5O4S2/c1-32(28,29)20(6-7-20)16-23-15(31-26-16)14(27)24-19-8-18(9-19,10-19)17-22-13(25-30-17)11-2-4-12(21)5-3-11/h2-5H,6-10H2,1H3,(H,24,27)

InChIKey

WQPPOHMTPNJOPM-UHFFFAOYSA-N

Compound name

N-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-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]+	492.05618	186.4
[M+Na]+	514.03812	188.6
[M-H]-	490.04162	192.3
[M+NH4]+	509.08272	179.1
[M+K]+	530.01206	194.0
[M+H-H2O]+	474.04616	171.5
[M+HCOO]-	536.04710	185.6
[M+CH3COO]-	550.06275	190.4
[M+Na-2H]-	512.02357	189.3
[M]+	491.04835	216.5
[M]-	491.04945	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.05618

186.4

[M+Na]+

514.03812

188.6

[M-H]-

490.04162

192.3

[M+NH4]+

509.08272

179.1

[M+K]+

530.01206

194.0

[M+H-H2O]+

474.04616

171.5

[M+HCOO]-

536.04710

185.6

[M+CH3COO]-

550.06275

190.4

[M+Na-2H]-

512.02357

189.3

[M]+

491.04835

216.5

[M]-

491.04945

216.5

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

Schembl24462292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe