PubChemLite - Dnl343 (C20H19ClF3N3O4)

Structural Information

Molecular Formula

SMILES

C1C(CC1OC(F)(F)F)C2=NN=C(O2)C34CC(C3)(C4)NC(=O)COC5=CC=C(C=C5)Cl

InChI

InChI=1S/C20H19ClF3N3O4/c21-12-1-3-13(4-2-12)29-7-15(28)25-19-8-18(9-19,10-19)17-27-26-16(30-17)11-5-14(6-11)31-20(22,23)24/h1-4,11,14H,5-10H2,(H,25,28)

InChIKey

IKPNRMYDOSNVAU-UHFFFAOYSA-N

Compound name

2-(4-chlorophenoxy)-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]acetamide

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]+	458.10890	198.4
[M+Na]+	480.09084	199.8
[M-H]-	456.09434	202.2
[M+NH4]+	475.13544	190.8
[M+K]+	496.06478	205.2
[M+H-H2O]+	440.09888	180.0
[M+HCOO]-	502.09982	200.4
[M+CH3COO]-	516.11547	252.7
[M+Na-2H]-	478.07629	197.8
[M]+	457.10107	224.3
[M]-	457.10217	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.10890

198.4

[M+Na]+

480.09084

199.8

[M-H]-

456.09434

202.2

[M+NH4]+

475.13544

190.8

[M+K]+

496.06478

205.2

[M+H-H2O]+

440.09888

180.0

[M+HCOO]-

502.09982

200.4

[M+CH3COO]-

516.11547

252.7

[M+Na-2H]-

478.07629

197.8

[M]+

457.10107

224.3

[M]-

457.10217

224.3

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

Dnl343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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