PubChemLite - Acetamide, 2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-amino-3-methyl-1-butynyl)phenyl]- (C24H26Cl2N6OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26Cl2N6OS/c1-23(2,3)16-7-8-17(25)20(13-16)32-22(29-30-31-32)34-14-21(33)28-19-9-6-15(12-18(19)26)10-11-24(4,5)27/h6-9,12-13H,14,27H2,1-5H3,(H,28,33)

InChIKey

CPTLUPHAVPWMLH-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chlorophenyl]-2-[1-(5-tert-butyl-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]+	517.13388	231.2
[M+Na]+	539.11582	240.2
[M-H]-	515.11932	232.3
[M+NH4]+	534.16042	234.2
[M+K]+	555.08976	231.5
[M+H-H2O]+	499.12386	214.9
[M+HCOO]-	561.12480	227.3
[M+CH3COO]-	575.14045	244.0
[M+Na-2H]-	537.10127	226.0
[M]+	516.12605	229.6
[M]-	516.12715	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13388

231.2

[M+Na]+

539.11582

240.2

[M-H]-

515.11932

232.3

[M+NH4]+

534.16042

234.2

[M+K]+

555.08976

231.5

[M+H-H2O]+

499.12386

214.9

[M+HCOO]-

561.12480

227.3

[M+CH3COO]-

575.14045

244.0

[M+Na-2H]-

537.10127

226.0

[M]+

516.12605

229.6

[M]-

516.12715

229.6

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-(1,1-dimethylethyl)phenyl]-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

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