PubChemLite - Schembl25385450 (C23H22N2O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=CSC(=N5)C6=CC=CC=C6

InChI

InChI=1S/C23H22N2O4S2/c1-31(27,28)23(9-10-23)18-8-7-16(29-18)19(26)25-22-12-21(13-22,14-22)17-11-30-20(24-17)15-5-3-2-4-6-15/h2-8,11H,9-10,12-14H2,1H3,(H,25,26)

InChIKey

VEAYGVHBKDGDCY-UHFFFAOYSA-N

Compound name

5-(1-methylsulfonylcyclopropyl)-N-[3-(2-phenyl-1,3-thiazol-4-yl)-1-bicyclo[1.1.1]pentanyl]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]+	455.10938	186.8
[M+Na]+	477.09132	187.2
[M-H]-	453.09482	195.6
[M+NH4]+	472.13592	182.3
[M+K]+	493.06526	193.4
[M+H-H2O]+	437.09936	172.2
[M+HCOO]-	499.10030	190.7
[M+CH3COO]-	513.11595	191.5
[M+Na-2H]-	475.07677	189.9
[M]+	454.10155	215.8
[M]-	454.10265	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10938

186.8

[M+Na]+

477.09132

187.2

[M-H]-

453.09482

195.6

[M+NH4]+

472.13592

182.3

[M+K]+

493.06526

193.4

[M+H-H2O]+

437.09936

172.2

[M+HCOO]-

499.10030

190.7

[M+CH3COO]-

513.11595

191.5

[M+Na-2H]-

475.07677

189.9

[M]+

454.10155

215.8

[M]-

454.10265

215.8

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

Schembl25385450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe