PubChemLite - Schembl26226415 (C23H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21ClN4O4S/c1-33(30,31)23(9-10-23)17-4-2-3-16(25-17)19(29)27-22-11-21(12-22,13-22)20-26-18(28-32-20)14-5-7-15(24)8-6-14/h2-8H,9-13H2,1H3,(H,27,29)

InChIKey

GJTHNRIGUPLHIC-UHFFFAOYSA-N

Compound name

N-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-6-(1-methylsulfonylcyclopropyl)pyridine-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]+	485.10448	198.3
[M+Na]+	507.08642	201.4
[M-H]-	483.08992	205.4
[M+NH4]+	502.13102	190.6
[M+K]+	523.06036	206.7
[M+H-H2O]+	467.09446	181.6
[M+HCOO]-	529.09540	199.8
[M+CH3COO]-	543.11105	202.3
[M+Na-2H]-	505.07187	201.5
[M]+	484.09665	227.3
[M]-	484.09775	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.10448

198.3

[M+Na]+

507.08642

201.4

[M-H]-

483.08992

205.4

[M+NH4]+

502.13102

190.6

[M+K]+

523.06036

206.7

[M+H-H2O]+

467.09446

181.6

[M+HCOO]-

529.09540

199.8

[M+CH3COO]-

543.11105

202.3

[M+Na-2H]-

505.07187

201.5

[M]+

484.09665

227.3

[M]-

484.09775

227.3

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

Schembl26226415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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