PubChemLite - Acetamide, n-[2-chloro-4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-2-[[1-[2-chloro-4-methyl-3-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C22H18Cl2F3N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)O)Cl)Cl)C(F)(F)F

InChI

InChI=1S/C22H18Cl2F3N5O2S/c1-12-4-7-16(19(24)18(12)22(25,26)27)32-20(29-30-31-32)35-11-17(33)28-15-6-5-13(10-14(15)23)8-9-21(2,3)34/h4-7,10,34H,11H2,1-3H3,(H,28,33)

InChIKey

AKXXQHXTESWZTE-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-[1-[2-chloro-4-methyl-3-(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]+	544.05828	219.6
[M+Na]+	566.04022	230.1
[M-H]-	542.04372	216.9
[M+NH4]+	561.08482	221.6
[M+K]+	582.01416	221.1
[M+H-H2O]+	526.04826	202.0
[M+HCOO]-	588.04920	212.5
[M+CH3COO]-	602.06485	242.6
[M+Na-2H]-	564.02567	214.2
[M]+	543.05045	216.5
[M]-	543.05155	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.05828

219.6

[M+Na]+

566.04022

230.1

[M-H]-

542.04372

216.9

[M+NH4]+

561.08482

221.6

[M+K]+

582.01416

221.1

[M+H-H2O]+

526.04826

202.0

[M+HCOO]-

588.04920

212.5

[M+CH3COO]-

602.06485

242.6

[M+Na-2H]-

564.02567

214.2

[M]+

543.05045

216.5

[M]-

543.05155

216.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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