PubChemLite - [4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)-methanone (C25H27ClN4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CC=NC=C5

InChI

InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2

InChIKey

ZLAKCKVFSRSENR-UHFFFAOYSA-N

Compound name

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

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]+	499.15651	215.6
[M+Na]+	521.13845	219.7
[M-H]-	497.14195	221.4
[M+NH4]+	516.18305	217.8
[M+K]+	537.11239	211.9
[M+H-H2O]+	481.14649	202.8
[M+HCOO]-	543.14743	213.7
[M+CH3COO]-	557.16308	219.8
[M+Na-2H]-	519.12390	215.1
[M]+	498.14868	212.1
[M]-	498.14978	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15651

215.6

[M+Na]+

521.13845

219.7

[M-H]-

497.14195

221.4

[M+NH4]+

516.18305

217.8

[M+K]+

537.11239

211.9

[M+H-H2O]+

481.14649

202.8

[M+HCOO]-

543.14743

213.7

[M+CH3COO]-

557.16308

219.8

[M+Na-2H]-

519.12390

215.1

[M]+

498.14868

212.1

[M]-

498.14978

212.1

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

[4-(6-chloro-naphthalene-2-sulfonyl)-piperazin-1-yl]-(3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-4-yl)-methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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