PubChemLite - 1-[(1r)-2-(2-fluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazol-2-one (C23H20F5N5O3)

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)OC(C(F)F)(F)F

InChI

InChI=1S/C23H20F5N5O3/c1-15(22(35,12-31-14-29-13-30-31)18-4-2-3-5-19(18)24)32-10-11-33(21(32)34)16-6-8-17(9-7-16)36-23(27,28)20(25)26/h2-11,13-15,20,35H,12H2,1H3/t15-,22?/m1/s1

InChIKey

AGSGADHXNCWJOZ-JGHKVMFLSA-N

Compound name

1-[(2R)-3-(2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(1,1,2,2-tetrafluoroethoxy)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]+	510.15590	209.7
[M+Na]+	532.13784	218.1
[M-H]-	508.14134	210.9
[M+NH4]+	527.18244	211.6
[M+K]+	548.11178	211.2
[M+H-H2O]+	492.14588	194.7
[M+HCOO]-	554.14682	218.3
[M+CH3COO]-	568.16247	236.7
[M+Na-2H]-	530.12329	207.6
[M]+	509.14807	208.1
[M]-	509.14917	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15590

209.7

[M+Na]+

532.13784

218.1

[M-H]-

508.14134

210.9

[M+NH4]+

527.18244

211.6

[M+K]+

548.11178

211.2

[M+H-H2O]+

492.14588

194.7

[M+HCOO]-

554.14682

218.3

[M+CH3COO]-

568.16247

236.7

[M+Na-2H]-

530.12329

207.6

[M]+

509.14807

208.1

[M]-

509.14917

208.1

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-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe