PubChemLite - Acetamide, 2-[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-3-fluoro-4-[3-methyl-3-[2-(4-pyridinyloxy)ethoxy]-1-butynyl]phenyl]- (C28H22Cl2F4N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H22Cl2F4N6O3S/c1-27(2,43-14-13-42-19-8-11-35-12-9-19)10-7-17-3-6-21(24(30)25(17)31)36-23(41)16-44-26-37-38-39-40(26)22-15-18(28(32,33)34)4-5-20(22)29/h3-6,8-9,11-12,15H,13-14,16H2,1-2H3,(H,36,41)

InChIKey

RQHLBTJAQMFBIU-UHFFFAOYSA-N

Compound name

N-[2-chloro-3-fluoro-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]+	669.08602	239.4
[M+Na]+	691.06796	248.3
[M-H]-	667.07146	236.9
[M+NH4]+	686.11256	235.3
[M+K]+	707.04190	238.7
[M+H-H2O]+	651.07600	218.1
[M+HCOO]-	713.07694	231.0
[M+CH3COO]-	727.09259	261.5
[M+Na-2H]-	689.05341	234.3
[M]+	668.07819	238.0
[M]-	668.07929	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.08602

239.4

[M+Na]+

691.06796

248.3

[M-H]-

667.07146

236.9

[M+NH4]+

686.11256

235.3

[M+K]+

707.04190

238.7

[M+H-H2O]+

651.07600

218.1

[M+HCOO]-

713.07694

231.0

[M+CH3COO]-

727.09259

261.5

[M+Na-2H]-

689.05341

234.3

[M]+

668.07819

238.0

[M]-

668.07929

238.0

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-3-fluoro-4-[3-methyl-3-[2-(4-pyridinyloxy)ethoxy]-1-butynyl]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe