PubChemLite - Chembl380485 (C23H25F2N5O2)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H25F2N5O2/c1-17(31)18-2-5-20(6-3-18)29-10-8-28(9-11-29)13-23(32,14-30-16-26-15-27-30)21-7-4-19(24)12-22(21)25/h2-7,12,15-16,32H,8-11,13-14H2,1H3

InChIKey

NUNPXYZTMBEMAC-UHFFFAOYSA-N

Compound name

1-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]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]+	442.20491	206.9
[M+Na]+	464.18685	212.0
[M-H]-	440.19035	208.8
[M+NH4]+	459.23145	209.2
[M+K]+	480.16079	204.2
[M+H-H2O]+	424.19489	192.1
[M+HCOO]-	486.19583	214.4
[M+CH3COO]-	500.21148	211.9
[M+Na-2H]-	462.17230	204.4
[M]+	441.19708	201.4
[M]-	441.19818	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20491

206.9

[M+Na]+

464.18685

212.0

[M-H]-

440.19035

208.8

[M+NH4]+

459.23145

209.2

[M+K]+

480.16079

204.2

[M+H-H2O]+

424.19489

192.1

[M+HCOO]-

486.19583

214.4

[M+CH3COO]-

500.21148

211.9

[M+Na-2H]-

462.17230

204.4

[M]+

441.19708

201.4

[M]-

441.19818

201.4

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

Chembl380485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe