PubChemLite - 952486-41-8 (C21H28FN3O6S)

Structural Information

Molecular Formula

SMILES

CC(C1=NC(=NO1)C2=CC(=C(C=C2)S(=O)(=O)C)F)OC3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H28FN3O6S/c1-13(29-15-8-10-25(11-9-15)20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)32(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3

InChIKey

FDYIABOYSPSXAU-UHFFFAOYSA-N

Compound name

tert-butyl 4-[1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

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]+	470.17555	208.3
[M+Na]+	492.15749	213.8
[M-H]-	468.16099	213.7
[M+NH4]+	487.20209	213.1
[M+K]+	508.13143	212.4
[M+H-H2O]+	452.16553	199.1
[M+HCOO]-	514.16647	214.2
[M+CH3COO]-	528.18212	230.0
[M+Na-2H]-	490.14294	205.9
[M]+	469.16772	212.6
[M]-	469.16882	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17555

208.3

[M+Na]+

492.15749

213.8

[M-H]-

468.16099

213.7

[M+NH4]+

487.20209

213.1

[M+K]+

508.13143

212.4

[M+H-H2O]+

452.16553

199.1

[M+HCOO]-

514.16647

214.2

[M+CH3COO]-

528.18212

230.0

[M+Na-2H]-

490.14294

205.9

[M]+

469.16772

212.6

[M]-

469.16882

212.6

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

952486-41-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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