PubChemLite - 1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(4-ethylphenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)- (C25H31F2N5O)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)CCN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C25H31F2N5O/c1-2-20-3-5-21(6-4-20)9-10-30-11-13-31(14-12-30)16-25(33,17-32-19-28-18-29-32)23-8-7-22(26)15-24(23)27/h3-8,15,18-19,33H,2,9-14,16-17H2,1H3

InChIKey

VNBQYFANMANFBN-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[4-[2-(4-ethylphenyl)ethyl]piperazin-1-yl]-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]+	456.25694	214.1
[M+Na]+	478.23888	218.5
[M-H]-	454.24238	215.3
[M+NH4]+	473.28348	216.1
[M+K]+	494.21282	209.6
[M+H-H2O]+	438.24692	198.5
[M+HCOO]-	500.24786	221.5
[M+CH3COO]-	514.26351	218.3
[M+Na-2H]-	476.22433	211.2
[M]+	455.24911	209.0
[M]-	455.25021	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.25694

214.1

[M+Na]+

478.23888

218.5

[M-H]-

454.24238

215.3

[M+NH4]+

473.28348

216.1

[M+K]+

494.21282

209.6

[M+H-H2O]+

438.24692

198.5

[M+HCOO]-

500.24786

221.5

[M+CH3COO]-

514.26351

218.3

[M+Na-2H]-

476.22433

211.2

[M]+

455.24911

209.0

[M]-

455.25021

209.0

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

1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(4-ethylphenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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