PubChemLite - 1-[(1r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one (C22H20F5N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C22H20F5N5O3/c1-14(21(34,11-30-13-28-12-29-30)18-7-2-15(23)10-19(18)24)31-8-9-32(20(31)33)16-3-5-17(6-4-16)35-22(25,26)27/h2-7,10,12-14,34H,8-9,11H2,1H3/t14-,21?/m1/s1

InChIKey

ZCGXVXVVPGKKKL-CKAQCJTGSA-N

Compound name

1-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(trifluoromethoxy)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]+	498.15590	210.8
[M+Na]+	520.13784	218.2
[M-H]-	496.14134	211.1
[M+NH4]+	515.18244	213.3
[M+K]+	536.11178	211.4
[M+H-H2O]+	480.14588	195.9
[M+HCOO]-	542.14682	216.7
[M+CH3COO]-	556.16247	234.7
[M+Na-2H]-	518.12329	206.4
[M]+	497.14807	205.6
[M]-	497.14917	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.15590

210.8

[M+Na]+

520.13784

218.2

[M-H]-

496.14134

211.1

[M+NH4]+

515.18244

213.3

[M+K]+

536.11178

211.4

[M+H-H2O]+

480.14588

195.9

[M+HCOO]-

542.14682

216.7

[M+CH3COO]-

556.16247

234.7

[M+Na-2H]-

518.12329

206.4

[M]+

497.14807

205.6

[M]-

497.14917

205.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe