PubChemLite - 1-piperazineethanol, a-(2,4-difluorophenyl)-4-[4-(2-pyridinyl)phenyl]-a-(1h-1,2,4-triazol-1-ylmethyl)- (C26H26F2N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)C4=CC=C(C=C4)C5=CC=CC=N5

InChI

InChI=1S/C26H26F2N6O/c27-21-6-9-23(24(28)15-21)26(35,17-34-19-29-18-31-34)16-32-11-13-33(14-12-32)22-7-4-20(5-8-22)25-3-1-2-10-30-25/h1-10,15,18-19,35H,11-14,16-17H2

InChIKey

ONPASQLTWJGSMC-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[4-(4-pyridin-2-ylphenyl)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]+	477.22090	216.0
[M+Na]+	499.20284	221.0
[M-H]-	475.20634	219.2
[M+NH4]+	494.24744	214.9
[M+K]+	515.17678	210.7
[M+H-H2O]+	459.21088	198.8
[M+HCOO]-	521.21182	222.5
[M+CH3COO]-	535.22747	219.7
[M+Na-2H]-	497.18829	214.8
[M]+	476.21307	209.0
[M]-	476.21417	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22090

216.0

[M+Na]+

499.20284

221.0

[M-H]-

475.20634

219.2

[M+NH4]+

494.24744

214.9

[M+K]+

515.17678

210.7

[M+H-H2O]+

459.21088

198.8

[M+HCOO]-

521.21182

222.5

[M+CH3COO]-

535.22747

219.7

[M+Na-2H]-

497.18829

214.8

[M]+

476.21307

209.0

[M]-

476.21417

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-[4-(2-pyridinyl)phenyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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