PubChemLite - 4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methyl-amino]methyl]phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one (C29H26F5N7O3)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=CC(=CC=C3)OC(F)(F)F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C29H26F5N7O3/c1-38(15-28(43,16-39-18-35-17-36-39)25-10-7-22(30)12-26(25)31)13-20-5-8-23(9-6-20)40-19-37-41(27(40)42)14-21-3-2-4-24(11-21)44-29(32,33)34/h2-12,17-19,43H,13-16H2,1H3

InChIKey

ZWBLCOBVTZVIKQ-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-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]+	616.20898	237.1
[M+Na]+	638.19092	245.1
[M-H]-	614.19442	241.7
[M+NH4]+	633.23552	233.7
[M+K]+	654.16486	236.4
[M+H-H2O]+	598.19896	219.6
[M+HCOO]-	660.19990	246.4
[M+CH3COO]-	674.21555	259.6
[M+Na-2H]-	636.17637	235.2
[M]+	615.20115	237.6
[M]-	615.20225	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.20898

237.1

[M+Na]+

638.19092

245.1

[M-H]-

614.19442

241.7

[M+NH4]+

633.23552

233.7

[M+K]+

654.16486

236.4

[M+H-H2O]+

598.19896

219.6

[M+HCOO]-

660.19990

246.4

[M+CH3COO]-

674.21555

259.6

[M+Na-2H]-

636.17637

235.2

[M]+

615.20115

237.6

[M]-

615.20225

237.6

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

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methyl-amino]methyl]phenyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe