PubChemLite - Acetamide, 2-[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[2-(4-pyridinyloxy)ethoxy]-1-butynyl]phenyl]- (C28H23Cl2F3N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)OCCOC4=CC=NC=C4

InChI

InChI=1S/C28H23Cl2F3N6O3S/c1-27(2,42-14-13-41-20-8-11-34-12-9-20)10-7-18-3-6-23(22(30)15-18)35-25(40)17-43-26-36-37-38-39(26)24-16-19(28(31,32)33)4-5-21(24)29/h3-6,8-9,11-12,15-16H,13-14,17H2,1-2H3,(H,35,40)

InChIKey

PJCRLYGFYSZODX-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[3-methyl-3-(2-pyridin-4-yloxyethoxy)but-1-ynyl]phenyl]-2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetamide

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]+	651.09541	239.1
[M+Na]+	673.07735	247.5
[M-H]-	649.08085	237.6
[M+NH4]+	668.12195	235.5
[M+K]+	689.05129	238.0
[M+H-H2O]+	633.08539	218.3
[M+HCOO]-	695.08633	231.5
[M+CH3COO]-	709.10198	258.4
[M+Na-2H]-	671.06280	234.9
[M]+	650.08758	238.2
[M]-	650.08868	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.09541

239.1

[M+Na]+

673.07735

247.5

[M-H]-

649.08085

237.6

[M+NH4]+

668.12195

235.5

[M+K]+

689.05129

238.0

[M+H-H2O]+

633.08539

218.3

[M+HCOO]-

695.08633

231.5

[M+CH3COO]-

709.10198

258.4

[M+Na-2H]-

671.06280

234.9

[M]+

650.08758

238.2

[M]-

650.08868

238.2

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

Acetamide, 2-[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-[3-methyl-3-[2-(4-pyridinyloxy)ethoxy]-1-butynyl]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe