PubChemLite - Schembl25386166 (C23H20Cl2N2O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=NC(=CS5)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C23H20Cl2N2O4S2/c1-33(29,30)23(6-7-23)18-5-4-17(31-18)19(28)27-22-10-21(11-22,12-22)20-26-16(9-32-20)13-2-3-14(24)15(25)8-13/h2-5,8-9H,6-7,10-12H2,1H3,(H,27,28)

InChIKey

WSPGWJHXZXWMIS-UHFFFAOYSA-N

Compound name

N-[3-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-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]+	523.03148	178.7
[M+Na]+	545.01342	181.1
[M-H]-	521.01692	187.0
[M+NH4]+	540.05802	174.1
[M+K]+	560.98736	185.6
[M+H-H2O]+	505.02146	166.3
[M+HCOO]-	567.02240	176.7
[M+CH3COO]-	581.03805	183.9
[M+Na-2H]-	542.99887	182.1
[M]+	522.02365	210.0
[M]-	522.02475	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.03148

178.7

[M+Na]+

545.01342

181.1

[M-H]-

521.01692

187.0

[M+NH4]+

540.05802

174.1

[M+K]+

560.98736

185.6

[M+H-H2O]+

505.02146

166.3

[M+HCOO]-

567.02240

176.7

[M+CH3COO]-

581.03805

183.9

[M+Na-2H]-

542.99887

182.1

[M]+

522.02365

210.0

[M]-

522.02475

210.0

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

Schembl25386166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe