PubChemLite - 1-[4-[2-(2-bromo-4-fluoro-phenyl)ethyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (C23H25BrF3N5O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25BrF3N5O/c24-21-11-18(25)2-1-17(21)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

HSXADWIKFVPFCC-UHFFFAOYSA-N

Compound name

1-[4-[2-(2-bromo-4-fluorophenyl)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]+	524.12673	219.8
[M+Na]+	546.10867	228.4
[M-H]-	522.11217	223.1
[M+NH4]+	541.15327	224.1
[M+K]+	562.08261	213.0
[M+H-H2O]+	506.11671	212.3
[M+HCOO]-	568.11765	225.6
[M+CH3COO]-	582.13330	226.0
[M+Na-2H]-	544.09412	217.7
[M]+	523.11890	232.4
[M]-	523.12000	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12673

219.8

[M+Na]+

546.10867

228.4

[M-H]-

522.11217

223.1

[M+NH4]+

541.15327

224.1

[M+K]+

562.08261

213.0

[M+H-H2O]+

506.11671

212.3

[M+HCOO]-

568.11765

225.6

[M+CH3COO]-

582.13330

226.0

[M+Na-2H]-

544.09412

217.7

[M]+

523.11890

232.4

[M]-

523.12000

232.4

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-bromo-4-fluoro-phenyl)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