PubChemLite - 1-[(1r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one (C22H18F5N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=CN(C3=O)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C22H18F5N5O3/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/h2-10,12-14,34H,11H2,1H3/t14-,21?/m1/s1

InChIKey

XZUICXRLZBEPOB-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]imidazol-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]+	496.14025	208.4
[M+Na]+	518.12219	218.5
[M-H]-	494.12569	210.0
[M+NH4]+	513.16679	211.3
[M+K]+	534.09613	211.1
[M+H-H2O]+	478.13023	193.5
[M+HCOO]-	540.13117	218.2
[M+CH3COO]-	554.14682	233.8
[M+Na-2H]-	516.10764	206.7
[M]+	495.13242	207.3
[M]-	495.13352	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.14025

208.4

[M+Na]+

518.12219

218.5

[M-H]-

494.12569

210.0

[M+NH4]+

513.16679

211.3

[M+K]+

534.09613

211.1

[M+H-H2O]+

478.13023

193.5

[M+HCOO]-

540.13117

218.2

[M+CH3COO]-

554.14682

233.8

[M+Na-2H]-

516.10764

206.7

[M]+

495.13242

207.3

[M]-

495.13352

207.3

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]imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe