PubChemLite - Acetamide, 2-[[1-(2-chloro-5-bromophenyl)-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-amino-3-methyl-1-butynyl)phenyl]- (C20H17BrCl2N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H17BrCl2N6OS/c1-20(2,24)8-7-12-3-6-16(15(23)9-12)25-18(30)11-31-19-26-27-28-29(19)17-10-13(21)4-5-14(17)22/h3-6,9-10H,11,24H2,1-2H3,(H,25,30)

InChIKey

XFHMPODYLWZNEL-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chlorophenyl]-2-[1-(5-bromo-2-chlorophenyl)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]+	538.98178	205.6
[M+Na]+	560.96372	219.3
[M-H]-	536.96722	208.3
[M+NH4]+	556.00832	212.0
[M+K]+	576.93766	203.0
[M+H-H2O]+	520.97176	196.1
[M+HCOO]-	582.97270	205.8
[M+CH3COO]-	596.98835	212.5
[M+Na-2H]-	558.94917	204.0
[M]+	537.97395	220.1
[M]-	537.97505	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.98178

205.6

[M+Na]+

560.96372

219.3

[M-H]-

536.96722

208.3

[M+NH4]+

556.00832

212.0

[M+K]+

576.93766

203.0

[M+H-H2O]+

520.97176

196.1

[M+HCOO]-

582.97270

205.8

[M+CH3COO]-

596.98835

212.5

[M+Na-2H]-

558.94917

204.0

[M]+

537.97395

220.1

[M]-

537.97505

220.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe