PubChemLite - 1-(4-aminophenyl)-2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]ethanone (C23H26F2N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)C2=CC=C(C=C2)N)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H26F2N6O2/c24-18-3-6-20(21(25)11-18)23(33,14-31-16-27-15-28-31)13-30-9-7-29(8-10-30)12-22(32)17-1-4-19(26)5-2-17/h1-6,11,15-16,33H,7-10,12-14,26H2

InChIKey

VMJMCKMGKOXHQT-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]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]+	457.21581	208.6
[M+Na]+	479.19775	212.8
[M-H]-	455.20125	210.2
[M+NH4]+	474.24235	209.9
[M+K]+	495.17169	204.9
[M+H-H2O]+	439.20579	193.9
[M+HCOO]-	501.20673	216.8
[M+CH3COO]-	515.22238	213.0
[M+Na-2H]-	477.18320	206.5
[M]+	456.20798	201.7
[M]-	456.20908	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.21581

208.6

[M+Na]+

479.19775

212.8

[M-H]-

455.20125

210.2

[M+NH4]+

474.24235

209.9

[M+K]+

495.17169

204.9

[M+H-H2O]+

439.20579

193.9

[M+HCOO]-

501.20673

216.8

[M+CH3COO]-

515.22238

213.0

[M+Na-2H]-

477.18320

206.5

[M]+

456.20798

201.7

[M]-

456.20908

201.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe