PubChemLite - 10-{2-[methyl(phenylsulfonyl)amino]-1-phenylethyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one (C27H30N2O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(C1=CC=CC=C1)N2CCC3(CC2)CS(=O)C4=CC=CC=C34)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H30N2O3S2/c1-28(34(31,32)23-12-6-3-7-13-23)20-25(22-10-4-2-5-11-22)29-18-16-27(17-19-29)21-33(30)26-15-9-8-14-24(26)27/h2-15,25H,16-21H2,1H3

InChIKey

LOJBDHIKOYIPIK-UHFFFAOYSA-N

Compound name

N-methyl-N-[2-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-phenylethyl]benzenesulfonamide

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]+	495.17708	215.7
[M+Na]+	517.15902	220.1
[M-H]-	493.16252	225.7
[M+NH4]+	512.20362	226.4
[M+K]+	533.13296	214.3
[M+H-H2O]+	477.16706	207.0
[M+HCOO]-	539.16800	222.2
[M+CH3COO]-	553.18365	222.3
[M+Na-2H]-	515.14447	217.2
[M]+	494.16925	215.9
[M]-	494.17035	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.17708

215.7

[M+Na]+

517.15902

220.1

[M-H]-

493.16252

225.7

[M+NH4]+

512.20362

226.4

[M+K]+

533.13296

214.3

[M+H-H2O]+

477.16706

207.0

[M+HCOO]-

539.16800

222.2

[M+CH3COO]-

553.18365

222.3

[M+Na-2H]-

515.14447

217.2

[M]+

494.16925

215.9

[M]-

494.17035

215.9

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

10-{2-[methyl(phenylsulfonyl)amino]-1-phenylethyl}spiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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