PubChemLite - Acetamide, n-[4-[3-(acetylamino)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C23H19Cl2F3N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19Cl2F3N6O2S/c1-13(35)30-22(2,3)9-8-14-4-7-18(17(25)10-14)29-20(36)12-37-21-31-32-33-34(21)19-11-15(23(26,27)28)5-6-16(19)24/h4-7,10-11H,12H2,1-3H3,(H,29,36)(H,30,35)

InChIKey

WHTIXIZUFURTRQ-UHFFFAOYSA-N

Compound name

N-[4-(3-acetamido-3-methylbut-1-ynyl)-2-chlorophenyl]-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]+	571.06923	226.8
[M+Na]+	593.05117	235.6
[M-H]-	569.05467	224.8
[M+NH4]+	588.09577	227.7
[M+K]+	609.02511	227.2
[M+H-H2O]+	553.05921	208.5
[M+HCOO]-	615.06015	220.9
[M+CH3COO]-	629.07580	249.9
[M+Na-2H]-	591.03662	221.9
[M]+	570.06140	223.5
[M]-	570.06250	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.06923

226.8

[M+Na]+

593.05117

235.6

[M-H]-

569.05467

224.8

[M+NH4]+

588.09577

227.7

[M+K]+

609.02511

227.2

[M+H-H2O]+

553.05921

208.5

[M+HCOO]-

615.06015

220.9

[M+CH3COO]-

629.07580

249.9

[M+Na-2H]-

591.03662

221.9

[M]+

570.06140

223.5

[M]-

570.06250

223.5

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

Acetamide, n-[4-[3-(acetylamino)-3-methyl-1-butynyl]-2-chlorophenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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