PubChemLite - 2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(4-fluorophenyl)ethanone (C23H24F3N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)C2=CC=C(C=C2)F)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H24F3N5O2/c24-18-3-1-17(2-4-18)22(32)12-29-7-9-30(10-8-29)13-23(33,14-31-16-27-15-28-31)20-6-5-19(25)11-21(20)26/h1-6,11,15-16,33H,7-10,12-14H2

InChIKey

SHBOHSWPMLOHKR-UHFFFAOYSA-N

Compound name

2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(4-fluorophenyl)ethanone

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]+	460.19548	209.4
[M+Na]+	482.17742	214.6
[M-H]-	458.18092	209.9
[M+NH4]+	477.22202	210.9
[M+K]+	498.15136	206.2
[M+H-H2O]+	442.18546	193.6
[M+HCOO]-	504.18640	215.9
[M+CH3COO]-	518.20205	213.8
[M+Na-2H]-	480.16287	206.3
[M]+	459.18765	202.9
[M]-	459.18875	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19548

209.4

[M+Na]+

482.17742

214.6

[M-H]-

458.18092

209.9

[M+NH4]+

477.22202

210.9

[M+K]+

498.15136

206.2

[M+H-H2O]+

442.18546

193.6

[M+HCOO]-

504.18640

215.9

[M+CH3COO]-

518.20205

213.8

[M+Na-2H]-

480.16287

206.3

[M]+

459.18765

202.9

[M]-

459.18875

202.9

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

2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(4-fluorophenyl)ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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