CID 668741

328556-81-6

Structural Information

Molecular Formula

C₁₆H₂₁N₃OS

SMILES

CC1=CC(=CC=C1)OCC2=NNC(=S)N2C3CCCCC3

InChI

InChI=1S/C16H21N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,18,21)

InChIKey

GKTJCTAQGYUVBZ-UHFFFAOYSA-N

Compound name

4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 303.14053 Da
Monoisotopic Mass: 3.8
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]+	304.147806	170.8
[M+Na]+	326.129748	178.1
[M-H]-	302.133254	175.1
[M+NH4]+	321.174353	183.5
[M+K]+	342.103688	171.7
[M+H-H2O]+	286.137790	161.7
[M+HCOO]-	348.138731	182.6
[M+CH3COO]-	362.154381	180.4
[M+Na-2H]-	324.115196	168.8
[M]+	303.13998142	168.6
[M]-	303.14107858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe