PubChemLite - Acetamide, n-[4-(3-amino-3-methyl-1-butynyl)-2-chloro-3-fluorophenyl]-2-[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]- (C21H16Cl2F4N6OS)

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)N

InChI

InChI=1S/C21H16Cl2F4N6OS/c1-20(2,28)8-7-11-3-6-14(17(23)18(11)24)29-16(34)10-35-19-30-31-32-33(19)15-9-12(21(25,26)27)4-5-13(15)22/h3-6,9H,10,28H2,1-2H3,(H,29,34)

InChIKey

NGSRSFHJFCXGNI-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chloro-3-fluorophenyl]-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]+	547.04921	218.3
[M+Na]+	569.03115	228.8
[M-H]-	545.03465	215.0
[M+NH4]+	564.07575	220.2
[M+K]+	585.00509	219.5
[M+H-H2O]+	529.03919	199.6
[M+HCOO]-	591.04013	212.0
[M+CH3COO]-	605.05578	246.5
[M+Na-2H]-	567.01660	212.8
[M]+	546.04138	213.0
[M]-	546.04248	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.04921

218.3

[M+Na]+

569.03115

228.8

[M-H]-

545.03465

215.0

[M+NH4]+

564.07575

220.2

[M+K]+

585.00509

219.5

[M+H-H2O]+

529.03919

199.6

[M+HCOO]-

591.04013

212.0

[M+CH3COO]-

605.05578

246.5

[M+Na-2H]-

567.01660

212.8

[M]+

546.04138

213.0

[M]-

546.04248

213.0

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-amino-3-methyl-1-butynyl)-2-chloro-3-fluorophenyl]-2-[[1-(2-chloro-5-trifluoromethylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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