PubChemLite - 2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-1-(4-methoxyphenyl)ethanone (C24H27F2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C24H27F2N5O3/c1-34-20-5-2-18(3-6-20)23(32)13-29-8-10-30(11-9-29)14-24(33,15-31-17-27-16-28-31)21-7-4-19(25)12-22(21)26/h2-7,12,16-17,33H,8-11,13-15H2,1H3

InChIKey

DNUBYZATSLQXMO-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-methoxyphenyl)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]+	472.21548	213.1
[M+Na]+	494.19742	217.4
[M-H]-	470.20092	214.8
[M+NH4]+	489.24202	214.0
[M+K]+	510.17136	210.2
[M+H-H2O]+	454.20546	198.0
[M+HCOO]-	516.20640	220.4
[M+CH3COO]-	530.22205	232.1
[M+Na-2H]-	492.18287	210.4
[M]+	471.20765	209.2
[M]-	471.20875	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.21548

213.1

[M+Na]+

494.19742

217.4

[M-H]-

470.20092

214.8

[M+NH4]+

489.24202

214.0

[M+K]+

510.17136

210.2

[M+H-H2O]+

454.20546

198.0

[M+HCOO]-

516.20640

220.4

[M+CH3COO]-

530.22205

232.1

[M+Na-2H]-

492.18287

210.4

[M]+

471.20765

209.2

[M]-

471.20875

209.2

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-methoxyphenyl)ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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