PubChemLite - 2-[1-(5-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide (C24H25Cl2N5O2S)

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)O)Cl

InChI

InChI=1S/C24H25Cl2N5O2S/c1-23(2,3)16-7-8-17(25)20(13-16)31-22(28-29-30-31)34-14-21(32)27-19-9-6-15(12-18(19)26)10-11-24(4,5)33/h6-9,12-13,33H,14H2,1-5H3,(H,27,32)

InChIKey

JBKAIIWCGQIGAH-UHFFFAOYSA-N

Compound name

2-[1-(5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide

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]+	518.11788	228.2
[M+Na]+	540.09982	237.5
[M-H]-	516.10332	228.8
[M+NH4]+	535.14442	231.1
[M+K]+	556.07376	229.0
[M+H-H2O]+	500.10786	212.4
[M+HCOO]-	562.10880	223.1
[M+CH3COO]-	576.12445	239.8
[M+Na-2H]-	538.08527	223.3
[M]+	517.11005	227.8
[M]-	517.11115	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.11788

228.2

[M+Na]+

540.09982

237.5

[M-H]-

516.10332

228.8

[M+NH4]+

535.14442

231.1

[M+K]+

556.07376

229.0

[M+H-H2O]+

500.10786

212.4

[M+HCOO]-

562.10880

223.1

[M+CH3COO]-

576.12445

239.8

[M+Na-2H]-

538.08527

223.3

[M]+

517.11005

227.8

[M]-

517.11115

227.8

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

2-[1-(5-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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