PubChemLite - 4-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]ethyl]benzonitrile (C24H26F2N6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=CC=C(C=C2)C#N)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C24H26F2N6O/c25-21-5-6-22(23(26)13-21)24(33,16-32-18-28-17-29-32)15-31-11-9-30(10-12-31)8-7-19-1-3-20(14-27)4-2-19/h1-6,13,17-18,33H,7-12,15-16H2

InChIKey

LYZIUJQLHSNFPJ-UHFFFAOYSA-N

Compound name

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

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]+	453.22090	202.4
[M+Na]+	475.20284	208.3
[M-H]-	451.20634	200.4
[M+NH4]+	470.24744	203.0
[M+K]+	491.17678	198.4
[M+H-H2O]+	435.21088	180.2
[M+HCOO]-	497.21182	207.1
[M+CH3COO]-	511.22747	205.2
[M+Na-2H]-	473.18829	200.0
[M]+	452.21307	191.3
[M]-	452.21417	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22090

202.4

[M+Na]+

475.20284

208.3

[M-H]-

451.20634

200.4

[M+NH4]+

470.24744

203.0

[M+K]+

491.17678

198.4

[M+H-H2O]+

435.21088

180.2

[M+HCOO]-

497.21182

207.1

[M+CH3COO]-

511.22747

205.2

[M+Na-2H]-

473.18829

200.0

[M]+

452.21307

191.3

[M]-

452.21417

191.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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