PubChemLite - 2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-[4-(2-methyl-4-oxazolyl)phenyl]-3(2h,4h)-1,2,4-triazolone (C24H21F2N7O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21F2N7O3/c1-15(24(35,11-31-13-27-12-28-31)20-8-5-18(25)9-21(20)26)33-23(34)32(14-29-33)19-6-3-17(4-7-19)22-10-36-16(2)30-22/h3-10,12-15,35H,11H2,1-2H3

InChIKey

UVKBPQLKQMYXCL-UHFFFAOYSA-N

Compound name

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1,2,4-triazol-3-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]+	494.17468	208.5
[M+Na]+	516.15662	218.9
[M-H]-	492.16012	216.3
[M+NH4]+	511.20122	209.3
[M+K]+	532.13056	212.6
[M+H-H2O]+	476.16466	195.8
[M+HCOO]-	538.16560	220.8
[M+CH3COO]-	552.18125	216.0
[M+Na-2H]-	514.14207	204.0
[M]+	493.16685	212.1
[M]-	493.16795	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17468

208.5

[M+Na]+

516.15662

218.9

[M-H]-

492.16012

216.3

[M+NH4]+

511.20122

209.3

[M+K]+

532.13056

212.6

[M+H-H2O]+

476.16466

195.8

[M+HCOO]-

538.16560

220.8

[M+CH3COO]-

552.18125

216.0

[M+Na-2H]-

514.14207

204.0

[M]+

493.16685

212.1

[M]-

493.16795

212.1

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

2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-[4-(2-methyl-4-oxazolyl)phenyl]-3(2h,4h)-1,2,4-triazolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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