PubChemLite - Acetamide, n-[2-chloro-4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-2-[[1-[(2,5-dichloro-4-cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]- (C23H20Cl3N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C(=C3)Cl)C4CC4)Cl)Cl)O

InChI

InChI=1S/C23H20Cl3N5O2S/c1-23(2,33)8-7-13-3-6-19(17(25)9-13)27-21(32)12-34-22-28-29-30-31(22)20-11-16(24)15(10-18(20)26)14-4-5-14/h3,6,9-11,14,33H,4-5,12H2,1-2H3,(H,27,32)

InChIKey

YXADXXLTEXYVTM-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-[1-(2,5-dichloro-4-cyclopropylphenyl)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]+	536.04762	208.6
[M+Na]+	558.02956	223.3
[M-H]-	534.03306	212.1
[M+NH4]+	553.07416	209.2
[M+K]+	574.00350	210.9
[M+H-H2O]+	518.03760	196.6
[M+HCOO]-	580.03854	204.1
[M+CH3COO]-	594.05419	213.9
[M+Na-2H]-	556.01501	204.9
[M]+	535.03979	211.5
[M]-	535.04089	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.04762

208.6

[M+Na]+

558.02956

223.3

[M-H]-

534.03306

212.1

[M+NH4]+

553.07416

209.2

[M+K]+

574.00350

210.9

[M+H-H2O]+

518.03760

196.6

[M+HCOO]-

580.03854

204.1

[M+CH3COO]-

594.05419

213.9

[M+Na-2H]-

556.01501

204.9

[M]+

535.03979

211.5

[M]-

535.04089

211.5

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-[(2,5-dichloro-4-cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe