CID 1989349

585560-58-3

Structural Information

Molecular Formula

C₂₁H₂₅N₅OS

SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(C)(C)C)C3=CC=NC=C3

InChI

InChI=1S/C21H25N5OS/c1-5-26-19(15-10-12-22-13-11-15)24-25-20(26)28-14-18(27)23-17-9-7-6-8-16(17)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,27)

InChIKey

SWOMZKNOYIYJRL-UHFFFAOYSA-N

Compound name

N-(2-tert-butylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 395.17798 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

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]+	396.185256	197.7
[M+Na]+	418.167198	205.4
[M-H]-	394.170704	202.9
[M+NH4]+	413.211803	205.8
[M+K]+	434.141138	198.6
[M+H-H2O]+	378.175240	187.3
[M+HCOO]-	440.176181	210.6
[M+CH3COO]-	454.191831	222.3
[M+Na-2H]-	416.152646	197.5
[M]+	395.17743142	201.5
[M]-	395.17852858	201.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.