CID 801449

107952-04-5

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂S

SMILES

COC1=CC=CC=C1OCC2=NNC(=S)N2C3=CC=CC=C3

InChI

InChI=1S/C16H15N3O2S/c1-20-13-9-5-6-10-14(13)21-11-15-17-18-16(22)19(15)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)

InChIKey

BPKUFMCJXLYRFM-UHFFFAOYSA-N

Compound name

3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 313.0885 Da
Monoisotopic Mass: 3.2
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]+	314.095776	170.5
[M+Na]+	336.077718	180.8
[M-H]-	312.081224	176.1
[M+NH4]+	331.122323	182.9
[M+K]+	352.051658	174.1
[M+H-H2O]+	296.085760	161.4
[M+HCOO]-	358.086701	186.8
[M+CH3COO]-	372.102351	181.6
[M+Na-2H]-	334.063166	171.6
[M]+	313.08795142	173.8
[M]-	313.08904858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe