PubChemLite - 113558-89-7 (C21H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C

InChI

InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

InChIKey

SRUISGSHWFJION-UHFFFAOYSA-N

Compound name

N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide

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]+	402.18458	193.7
[M+Na]+	424.16652	205.0
[M+NH4]+	419.21112	199.3
[M+K]+	440.14046	196.9
[M-H]-	400.17002	197.6
[M+Na-2H]-	422.15197	200.9
[M]+	401.17675	196.7
[M]-	401.17785	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.18458

193.7

[M+Na]+

424.16652

205.0

[M+NH4]+

419.21112

199.3

[M+K]+

440.14046

196.9

[M-H]-

400.17002

197.6

[M+Na-2H]-

422.15197

200.9

[M]+

401.17675

196.7

[M]-

401.17785

196.7

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

113558-89-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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