CID 764365

328556-79-2

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂S

SMILES

CC1=CC(=CC=C1)OCC2=NNC(=S)N2C3=CC=C(C=C3)OC

InChI

InChI=1S/C17H17N3O2S/c1-12-4-3-5-15(10-12)22-11-16-18-19-17(23)20(16)13-6-8-14(21-2)9-7-13/h3-10H,11H2,1-2H3,(H,19,23)

InChIKey

HDOHNPZUXROXCK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 327.10416 Da
Monoisotopic Mass: 3.6
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]+	328.111436	175.3
[M+Na]+	350.093378	185.9
[M-H]-	326.096884	181.1
[M+NH4]+	345.137983	187.4
[M+K]+	366.067318	179.0
[M+H-H2O]+	310.101420	166.2
[M+HCOO]-	372.102361	191.2
[M+CH3COO]-	386.118011	186.2
[M+Na-2H]-	348.078826	175.1
[M]+	327.10361142	179.3
[M]-	327.10470858	179.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.