PubChemLite - 4-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone (C23H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CN2CCN(CC2=O)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C4=CC=NC=C4

InChI

InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

InChIKey

QLHUDNKWOSQSMK-CXUHLZMHSA-N

Compound name

4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

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]+	475.15651	213.3
[M+Na]+	497.13845	217.8
[M-H]-	473.14195	218.6
[M+NH4]+	492.18305	215.9
[M+K]+	513.11239	209.3
[M+H-H2O]+	457.14649	200.7
[M+HCOO]-	519.14743	213.5
[M+CH3COO]-	533.16308	218.0
[M+Na-2H]-	495.12390	211.0
[M]+	474.14868	210.1
[M]-	474.14978	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15651

213.3

[M+Na]+

497.13845

217.8

[M-H]-

473.14195

218.6

[M+NH4]+

492.18305

215.9

[M+K]+

513.11239

209.3

[M+H-H2O]+

457.14649

200.7

[M+HCOO]-

519.14743

213.5

[M+CH3COO]-

533.16308

218.0

[M+Na-2H]-

495.12390

211.0

[M]+

474.14868

210.1

[M]-

474.14978

210.1

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

4-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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