PubChemLite - Iacs-010759 (C25H25F3N6O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1CC2=CC(=CC=C2)N3CCC(CC3)S(=O)(=O)C)C4=NC(=NO4)C5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C25H25F3N6O4S/c1-16-29-23(24-30-22(32-38-24)18-6-8-20(9-7-18)37-25(26,27)28)31-34(16)15-17-4-3-5-19(14-17)33-12-10-21(11-13-33)39(2,35)36/h3-9,14,21H,10-13,15H2,1-2H3

InChIKey

HWJWNWZJUYCGKV-UHFFFAOYSA-N

Compound name

5-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

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]+	563.16828	228.9
[M+Na]+	585.15022	238.5
[M-H]-	561.15372	236.0
[M+NH4]+	580.19482	227.7
[M+K]+	601.12416	232.0
[M+H-H2O]+	545.15826	215.8
[M+HCOO]-	607.15920	233.5
[M+CH3COO]-	621.17485	234.4
[M+Na-2H]-	583.13567	224.4
[M]+	562.16045	230.8
[M]-	562.16155	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.16828

228.9

[M+Na]+

585.15022

238.5

[M-H]-

561.15372

236.0

[M+NH4]+

580.19482

227.7

[M+K]+

601.12416

232.0

[M+H-H2O]+

545.15826

215.8

[M+HCOO]-

607.15920

233.5

[M+CH3COO]-

621.17485

234.4

[M+Na-2H]-

583.13567

224.4

[M]+

562.16045

230.8

[M]-

562.16155

230.8

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

Iacs-010759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe