PubChemLite - 1-[(1r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one (C22H20F5N5O2)

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)C(F)(F)F

InChI

InChI=1S/C22H20F5N5O2/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/h2-7,10,12-14,34H,8-9,11H2,1H3/t14-,21?/m1/s1

InChIKey

JPKWESMLTLRUAO-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]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]+	482.16100	208.8
[M+Na]+	504.14294	216.5
[M-H]-	480.14644	209.0
[M+NH4]+	499.18754	212.0
[M+K]+	520.11688	208.9
[M+H-H2O]+	464.15098	193.9
[M+HCOO]-	526.15192	214.4
[M+CH3COO]-	540.16757	232.7
[M+Na-2H]-	502.12839	204.0
[M]+	481.15317	202.3
[M]-	481.15427	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16100

208.8

[M+Na]+

504.14294

216.5

[M-H]-

480.14644

209.0

[M+NH4]+

499.18754

212.0

[M+K]+

520.11688

208.9

[M+H-H2O]+

464.15098

193.9

[M+HCOO]-

526.15192

214.4

[M+CH3COO]-

540.16757

232.7

[M+Na-2H]-

502.12839

204.0

[M]+

481.15317

202.3

[M]-

481.15427

202.3

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-(trifluoromethyl)phenyl]imidazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe