PubChemLite - 1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C23H26ClF2N5O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=CC(=CC=C2)Cl)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H26ClF2N5O/c24-19-3-1-2-18(12-19)6-7-29-8-10-30(11-9-29)14-23(32,15-31-17-27-16-28-31)21-5-4-20(25)13-22(21)26/h1-5,12-13,16-17,32H,6-11,14-15H2

InChIKey

NYWMWPGHBKMIPY-UHFFFAOYSA-N

Compound name

1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	462.18666	210.7
[M+Na]+	484.16860	216.6
[M-H]-	460.17210	211.8
[M+NH4]+	479.21320	213.3
[M+K]+	500.14254	206.9
[M+H-H2O]+	444.17664	195.0
[M+HCOO]-	506.17758	214.0
[M+CH3COO]-	520.19323	215.3
[M+Na-2H]-	482.15405	208.3
[M]+	461.17883	207.1
[M]-	461.17993	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18666

210.7

[M+Na]+

484.16860

216.6

[M-H]-

460.17210

211.8

[M+NH4]+

479.21320

213.3

[M+K]+

500.14254

206.9

[M+H-H2O]+

444.17664

195.0

[M+HCOO]-

506.17758

214.0

[M+CH3COO]-

520.19323

215.3

[M+Na-2H]-

482.15405

208.3

[M]+

461.17883

207.1

[M]-

461.17993

207.1

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

1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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