PubChemLite - 1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C23H25Cl2F2N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25Cl2F2N5O/c24-18-2-1-17(21(25)11-18)5-6-30-7-9-31(10-8-30)13-23(33,14-32-16-28-15-29-32)20-4-3-19(26)12-22(20)27/h1-4,11-12,15-16,33H,5-10,13-14H2

InChIKey

VCWXIKAIVZNPFT-UHFFFAOYSA-N

Compound name

1-[4-[2-(2,4-dichlorophenyl)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]+	496.14768	215.3
[M+Na]+	518.12962	222.2
[M-H]-	494.13312	216.0
[M+NH4]+	513.17422	217.4
[M+K]+	534.10356	212.1
[M+H-H2O]+	478.13766	199.6
[M+HCOO]-	540.13860	213.6
[M+CH3COO]-	554.15425	219.5
[M+Na-2H]-	516.11507	211.6
[M]+	495.13985	213.4
[M]-	495.14095	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.14768

215.3

[M+Na]+

518.12962

222.2

[M-H]-

494.13312

216.0

[M+NH4]+

513.17422

217.4

[M+K]+

534.10356

212.1

[M+H-H2O]+

478.13766

199.6

[M+HCOO]-

540.13860

213.6

[M+CH3COO]-

554.15425

219.5

[M+Na-2H]-

516.11507

211.6

[M]+

495.13985

213.4

[M]-

495.14095

213.4

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

1-[4-[2-(2,4-dichlorophenyl)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

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