PubChemLite - Schembl24462291 (C22H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=NC(=NO5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C22H20ClN3O5S/c1-32(28,29)22(8-9-22)16-7-6-15(30-16)18(27)25-21-10-20(11-21,12-21)19-24-17(26-31-19)13-2-4-14(23)5-3-13/h2-7H,8-12H2,1H3,(H,25,27)

InChIKey

IATFJGXDFWPFCS-UHFFFAOYSA-N

Compound name

N-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-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]+	474.08848	183.7
[M+Na]+	496.07042	187.0
[M-H]-	472.07392	193.6
[M+NH4]+	491.11502	178.0
[M+K]+	512.04436	193.6
[M+H-H2O]+	456.07846	170.4
[M+HCOO]-	518.07940	187.4
[M+CH3COO]-	532.09505	189.7
[M+Na-2H]-	494.05587	187.6
[M]+	473.08065	215.5
[M]-	473.08175	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08848

183.7

[M+Na]+

496.07042

187.0

[M-H]-

472.07392

193.6

[M+NH4]+

491.11502

178.0

[M+K]+

512.04436

193.6

[M+H-H2O]+

456.07846

170.4

[M+HCOO]-

518.07940

187.4

[M+CH3COO]-

532.09505

189.7

[M+Na-2H]-

494.05587

187.6

[M]+

473.08065

215.5

[M]-

473.08175

215.5

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

Schembl24462291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe