303090-96-2 (C21H18Cl2F6N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(F)(F)F)NC(=O)CSCCCSCC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)Cl

InChI

InChI=1S/C21H18Cl2F6N2O2S2/c22-14-4-2-12(20(24,25)26)8-16(14)30-18(32)10-34-6-1-7-35-11-19(33)31-17-9-13(21(27,28)29)3-5-15(17)23/h2-5,8-9H,1,6-7,10-11H2,(H,30,32)(H,31,33)

InChIKey

FVPYOGDVMYOOQU-UHFFFAOYSA-N

Compound name

2-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpropylsulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]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]+	579.016376	212.1
[M+Na]+	600.998318	218.1
[M-H]-	577.001824	209.5
[M+NH4]+	596.042923	217.5
[M+K]+	616.972258	207.8
[M+H-H2O]+	561.006360	200.8
[M+HCOO]-	623.007301	206.2
[M+CH3COO]-	637.022951	249.2
[M+Na-2H]-	598.983766	208.5
[M]+	578.00855142	212.8
[M]-	578.00964858	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.016376

212.1

[M+Na]+

600.998318

218.1

[M-H]-

577.001824

209.5

[M+NH4]+

596.042923

217.5

[M+K]+

616.972258

207.8

[M+H-H2O]+

561.006360

200.8

[M+HCOO]-

623.007301

206.2

[M+CH3COO]-

637.022951

249.2

[M+Na-2H]-

598.983766

208.5

[M]+

578.00855142

212.8

[M]-

578.00964858

212.8

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

303090-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe