PubChemLite - 1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(3-methylphenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)- (C24H29F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CCN2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C24H29F2N5O/c1-19-3-2-4-20(13-19)7-8-29-9-11-30(12-10-29)15-24(32,16-31-18-27-17-28-31)22-6-5-21(25)14-23(22)26/h2-6,13-14,17-18,32H,7-12,15-16H2,1H3

InChIKey

DOBRAJRUZYYMMK-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[4-[2-(3-methylphenyl)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]+	442.24128	210.0
[M+Na]+	464.22322	214.9
[M-H]-	440.22672	211.4
[M+NH4]+	459.26782	212.6
[M+K]+	480.19716	206.2
[M+H-H2O]+	424.23126	194.7
[M+HCOO]-	486.23220	217.8
[M+CH3COO]-	500.24785	214.7
[M+Na-2H]-	462.20867	207.7
[M]+	441.23345	204.6
[M]-	441.23455	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.24128

210.0

[M+Na]+

464.22322

214.9

[M-H]-

440.22672

211.4

[M+NH4]+

459.26782

212.6

[M+K]+

480.19716

206.2

[M+H-H2O]+

424.23126

194.7

[M+HCOO]-

486.23220

217.8

[M+CH3COO]-

500.24785

214.7

[M+Na-2H]-

462.20867

207.7

[M]+

441.23345

204.6

[M]-

441.23455

204.6

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-(3-methylphenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe