PubChemLite - 1-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C23H26BrF2N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26BrF2N5O/c24-19-3-1-18(2-4-19)7-8-29-9-11-30(12-10-29)14-23(32,15-31-17-27-16-28-31)21-6-5-20(25)13-22(21)26/h1-6,13,16-17,32H,7-12,14-15H2

InChIKey

VEONSUDBIISAEV-UHFFFAOYSA-N

Compound name

1-[4-[2-(4-bromophenyl)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]+	506.13616	215.0
[M+Na]+	528.11810	222.7
[M-H]-	504.12160	219.2
[M+NH4]+	523.16270	219.7
[M+K]+	544.09204	207.8
[M+H-H2O]+	488.12614	208.2
[M+HCOO]-	550.12708	221.8
[M+CH3COO]-	564.14273	221.5
[M+Na-2H]-	526.10355	214.2
[M]+	505.12833	228.2
[M]-	505.12943	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.13616

215.0

[M+Na]+

528.11810

222.7

[M-H]-

504.12160

219.2

[M+NH4]+

523.16270

219.7

[M+K]+

544.09204

207.8

[M+H-H2O]+

488.12614

208.2

[M+HCOO]-

550.12708

221.8

[M+CH3COO]-

564.14273

221.5

[M+Na-2H]-

526.10355

214.2

[M]+

505.12833

228.2

[M]-

505.12943

228.2

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

1-[4-[2-(4-bromophenyl)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

Patent stripe