PubChemLite - 1-[(1r)-2-(2-fluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one (C24H22F5N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C(CN1C=NC=N1)(C2=CC=CC=C2F)O)N3C=CN(C3=O)C4=CC=C(C=C4)OCC(C(F)F)(F)F

InChI

InChI=1S/C24H22F5N5O3/c1-16(23(36,12-32-15-30-14-31-32)19-4-2-3-5-20(19)25)33-10-11-34(22(33)35)17-6-8-18(9-7-17)37-13-24(28,29)21(26)27/h2-11,14-16,21,36H,12-13H2,1H3/t16-,23?/m1/s1

InChIKey

WHUWFZQVGFCWKQ-ADRQNKRLSA-N

Compound name

1-[(2R)-3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)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]+	524.17158	213.9
[M+Na]+	546.15352	221.8
[M-H]-	522.15702	214.9
[M+NH4]+	541.19812	215.2
[M+K]+	562.12746	214.7
[M+H-H2O]+	506.16156	198.7
[M+HCOO]-	568.16250	222.2
[M+CH3COO]-	582.17815	239.4
[M+Na-2H]-	544.13897	211.3
[M]+	523.16375	212.6
[M]-	523.16485	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.17158

213.9

[M+Na]+

546.15352

221.8

[M-H]-

522.15702

214.9

[M+NH4]+

541.19812

215.2

[M+K]+

562.12746

214.7

[M+H-H2O]+

506.16156

198.7

[M+HCOO]-

568.16250

222.2

[M+CH3COO]-

582.17815

239.4

[M+Na-2H]-

544.13897

211.3

[M]+

523.16375

212.6

[M]-

523.16485

212.6

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-fluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe