PubChemLite - 2-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-4-(4-[1,2,3]triazol-2-ylmethyl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one (C23H21F2N9O2)

Structural Information

Molecular Formula

SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)CN5N=CC=N5

InChI

InChI=1S/C23H21F2N9O2/c1-16(23(36,12-31-14-26-13-29-31)20-7-4-18(24)10-21(20)25)34-22(35)32(15-30-34)19-5-2-17(3-6-19)11-33-27-8-9-28-33/h2-10,13-16,36H,11-12H2,1H3

InChIKey

UVVHHJOJXIVYNL-UHFFFAOYSA-N

Compound name

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(triazol-2-ylmethyl)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]+	494.18590	206.2
[M+Na]+	516.16784	215.9
[M-H]-	492.17134	211.1
[M+NH4]+	511.21244	205.5
[M+K]+	532.14178	207.6
[M+H-H2O]+	476.17588	192.1
[M+HCOO]-	538.17682	216.8
[M+CH3COO]-	552.19247	212.4
[M+Na-2H]-	514.15329	202.8
[M]+	493.17807	208.1
[M]-	493.17917	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18590

206.2

[M+Na]+

516.16784

215.9

[M-H]-

492.17134

211.1

[M+NH4]+

511.21244

205.5

[M+K]+

532.14178

207.6

[M+H-H2O]+

476.17588

192.1

[M+HCOO]-

538.17682

216.8

[M+CH3COO]-

552.19247

212.4

[M+Na-2H]-

514.15329

202.8

[M]+

493.17807

208.1

[M]-

493.17917

208.1

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe