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]imidazolidin-2-one (C23H22F5N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C(CN1C=NC=N1)(C2=CC=CC=C2F)O)N3CCN(C3=O)C4=CC=C(C=C4)OC(C(F)F)(F)F

InChI

InChI=1S/C23H22F5N5O3/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/h2-9,13-15,20,35H,10-12H2,1H3/t15-,22?/m1/s1

InChIKey

XMXIHOFSJTUGKE-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]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]+	512.17156	212.1
[M+Na]+	534.15350	217.6
[M-H]-	510.15700	211.9
[M+NH4]+	529.19810	213.6
[M+K]+	550.12744	211.4
[M+H-H2O]+	494.16154	197.0
[M+HCOO]-	556.16248	216.7
[M+CH3COO]-	570.17813	237.6
[M+Na-2H]-	532.13895	207.2
[M]+	511.16373	206.4
[M]-	511.16483	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.17156

212.1

[M+Na]+

534.15350

217.6

[M-H]-

510.15700

211.9

[M+NH4]+

529.19810

213.6

[M+K]+

550.12744

211.4

[M+H-H2O]+

494.16154

197.0

[M+HCOO]-

556.16248

216.7

[M+CH3COO]-

570.17813

237.6

[M+Na-2H]-

532.13895

207.2

[M]+

511.16373

206.4

[M]-

511.16483

206.4

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]imidazolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe