PubChemLite - 1-[(1r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one (C22H18F5N5O2)

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)C(F)(F)F

InChI

InChI=1S/C22H18F5N5O2/c1-14(21(34,11-30-13-28-12-29-30)18-7-4-16(23)10-19(18)24)31-8-9-32(20(31)33)17-5-2-15(3-6-17)22(25,26)27/h2-10,12-14,34H,11H2,1H3/t14-,21?/m1/s1

InChIKey

MZROSYMFJBDGRR-CKAQCJTGSA-N

Compound name

1-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)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]+	480.14534	206.2
[M+Na]+	502.12728	216.7
[M-H]-	478.13078	207.7
[M+NH4]+	497.17188	209.9
[M+K]+	518.10122	208.5
[M+H-H2O]+	462.13532	191.3
[M+HCOO]-	524.13626	215.9
[M+CH3COO]-	538.15191	231.7
[M+Na-2H]-	500.11273	204.2
[M]+	479.13751	203.8
[M]-	479.13861	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14534

206.2

[M+Na]+

502.12728

216.7

[M-H]-

478.13078

207.7

[M+NH4]+

497.17188

209.9

[M+K]+

518.10122

208.5

[M+H-H2O]+

462.13532

191.3

[M+HCOO]-

524.13626

215.9

[M+CH3COO]-

538.15191

231.7

[M+Na-2H]-

500.11273

204.2

[M]+

479.13751

203.8

[M]-

479.13861

203.8

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-(trifluoromethyl)phenyl]imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe