PubChemLite - Acetamide, n-[4-(3-amino-3-methyl-1-butynyl)-2-chlorophenyl]-2-[[1-[2-chloro-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]- (C21H17Cl2F3N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H17Cl2F3N6OS/c1-20(2,27)8-7-12-3-6-16(15(23)9-12)28-18(33)11-34-19-29-30-31-32(19)17-10-13(21(24,25)26)4-5-14(17)22/h3-6,9-10H,11,27H2,1-2H3,(H,28,33)

InChIKey

ROOQASUQJUCKHO-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-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]+	529.05868	218.3
[M+Na]+	551.04062	228.3
[M-H]-	527.04412	215.9
[M+NH4]+	546.08522	220.7
[M+K]+	567.01456	219.2
[M+H-H2O]+	511.04866	200.1
[M+HCOO]-	573.04960	212.9
[M+CH3COO]-	587.06525	243.1
[M+Na-2H]-	549.02607	213.7
[M]+	528.05085	213.5
[M]-	528.05195	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.05868

218.3

[M+Na]+

551.04062

228.3

[M-H]-

527.04412

215.9

[M+NH4]+

546.08522

220.7

[M+K]+

567.01456

219.2

[M+H-H2O]+

511.04866

200.1

[M+HCOO]-

573.04960

212.9

[M+CH3COO]-

587.06525

243.1

[M+Na-2H]-

549.02607

213.7

[M]+

528.05085

213.5

[M]-

528.05195

213.5

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-amino-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

Patent stripe