PubChemLite - 1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-(4-imidazol-1-yl-phenyl)-imidazolidin-2-one (C24H23F2N7O2)

Structural Information

Molecular Formula

SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=CN=C5

InChI

InChI=1S/C24H23F2N7O2/c1-17(24(35,13-31-16-28-14-29-31)21-7-2-18(25)12-22(21)26)32-10-11-33(23(32)34)20-5-3-19(4-6-20)30-9-8-27-15-30/h2-9,12,14-17,35H,10-11,13H2,1H3

InChIKey

FYTOMGWQHIBAIM-UHFFFAOYSA-N

Compound name

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(4-imidazol-1-ylphenyl)imidazolidin-2-one

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]+	480.19542	206.3
[M+Na]+	502.17736	214.0
[M-H]-	478.18086	212.3
[M+NH4]+	497.22196	208.5
[M+K]+	518.15130	206.7
[M+H-H2O]+	462.18540	192.5
[M+HCOO]-	524.18634	216.8
[M+CH3COO]-	538.20199	212.6
[M+Na-2H]-	500.16281	200.7
[M]+	479.18759	205.1
[M]-	479.18869	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19542

206.3

[M+Na]+

502.17736

214.0

[M-H]-

478.18086

212.3

[M+NH4]+

497.22196

208.5

[M+K]+

518.15130

206.7

[M+H-H2O]+

462.18540

192.5

[M+HCOO]-

524.18634

216.8

[M+CH3COO]-

538.20199

212.6

[M+Na-2H]-

500.16281

200.7

[M]+

479.18759

205.1

[M]-

479.18869

205.1

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

1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-(4-imidazol-1-yl-phenyl)-imidazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe