PubChemLite - 1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-[4-(2-methyl-oxazol-4-yl)-phenyl]-1,3-dihydro-imidazol-2-one (C25H22F2N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CO1)C2=CC=C(C=C2)N3C=CN(C3=O)C(C)C(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C25H22F2N6O3/c1-16(25(35,13-31-15-28-14-29-31)21-8-5-19(26)11-22(21)27)32-9-10-33(24(32)34)20-6-3-18(4-7-20)23-12-36-17(2)30-23/h3-12,14-16,35H,13H2,1-2H3

InChIKey

NRAAREGIIOXSRN-UHFFFAOYSA-N

Compound name

1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2-methyl-1,3-oxazol-4-yl)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]+	493.17943	209.4
[M+Na]+	515.16137	219.4
[M-H]-	491.16487	218.2
[M+NH4]+	510.20597	211.5
[M+K]+	531.13531	213.3
[M+H-H2O]+	475.16941	197.0
[M+HCOO]-	537.17035	222.8
[M+CH3COO]-	551.18600	217.3
[M+Na-2H]-	513.14682	204.6
[M]+	492.17160	213.0
[M]-	492.17270	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17943

209.4

[M+Na]+

515.16137

219.4

[M-H]-

491.16487

218.2

[M+NH4]+

510.20597

211.5

[M+K]+

531.13531

213.3

[M+H-H2O]+

475.16941

197.0

[M+HCOO]-

537.17035

222.8

[M+CH3COO]-

551.18600

217.3

[M+Na-2H]-

513.14682

204.6

[M]+

492.17160

213.0

[M]-

492.17270

213.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-3-[4-(2-methyl-oxazol-4-yl)-phenyl]-1,3-dihydro-imidazol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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