PubChemLite - 1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-(4-[1,2,3]triazol-2-yl-phenyl)-imidazolidin-2-one (C23H22F2N8O2)

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)N5N=CC=N5

InChI

InChI=1S/C23H22F2N8O2/c1-16(23(35,13-30-15-26-14-29-30)20-7-2-17(24)12-21(20)25)31-10-11-32(22(31)34)18-3-5-19(6-4-18)33-27-8-9-28-33/h2-9,12,14-16,35H,10-11,13H2,1H3

InChIKey

OTZYZFJGCANEHW-UHFFFAOYSA-N

Compound name

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]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]+	481.19066	205.4
[M+Na]+	503.17260	213.4
[M-H]-	479.17610	210.5
[M+NH4]+	498.21720	206.2
[M+K]+	519.14654	206.0
[M+H-H2O]+	463.18064	191.3
[M+HCOO]-	525.18158	214.8
[M+CH3COO]-	539.19723	211.4
[M+Na-2H]-	501.15805	200.2
[M]+	480.18283	204.4
[M]-	480.18393	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19066

205.4

[M+Na]+

503.17260

213.4

[M-H]-

479.17610

210.5

[M+NH4]+

498.21720

206.2

[M+K]+

519.14654

206.0

[M+H-H2O]+

463.18064

191.3

[M+HCOO]-

525.18158

214.8

[M+CH3COO]-

539.19723

211.4

[M+Na-2H]-

501.15805

200.2

[M]+

480.18283

204.4

[M]-

480.18393

204.4

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-[1,2,3]triazol-2-yl-phenyl)-imidazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe