PubChemLite - 2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-[4-(1h-1,2,4-triazol-1-yl)phenyl]-3(2h,4h)-1,2,4-triazolone (C22H19F2N9O2)

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)N5C=NC=N5

InChI

InChI=1S/C22H19F2N9O2/c1-15(22(35,9-30-12-25-10-27-30)19-7-2-16(23)8-20(19)24)33-21(34)31(14-29-33)17-3-5-18(6-4-17)32-13-26-11-28-32/h2-8,10-15,35H,9H2,1H3

InChIKey

QSFBNXZKAPZXEJ-UHFFFAOYSA-N

Compound name

2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(1,2,4-triazol-1-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]+	480.17024	202.6
[M+Na]+	502.15218	212.8
[M-H]-	478.15568	207.6
[M+NH4]+	497.19678	202.4
[M+K]+	518.12612	204.6
[M+H-H2O]+	462.16022	188.6
[M+HCOO]-	524.16116	213.5
[M+CH3COO]-	538.17681	209.2
[M+Na-2H]-	500.13763	199.6
[M]+	479.16241	204.2
[M]-	479.16351	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17024

202.6

[M+Na]+

502.15218

212.8

[M-H]-

478.15568

207.6

[M+NH4]+

497.19678

202.4

[M+K]+

518.12612

204.6

[M+H-H2O]+

462.16022

188.6

[M+HCOO]-

524.16116

213.5

[M+CH3COO]-

538.17681

209.2

[M+Na-2H]-

500.13763

199.6

[M]+

479.16241

204.2

[M]-

479.16351

204.2

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-(1h-1,2,4-triazol-1-yl)phenyl]-3(2h,4h)-1,2,4-triazolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe