CID 6878718

478257-03-3

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₂S

SMILES

COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CO3

InChI

InChI=1S/C14H12N4O2S/c1-19-12-7-3-2-6-11(12)13-16-17-14(21)18(13)15-9-10-5-4-8-20-10/h2-9H,1H3,(H,17,21)/b15-9+

InChIKey

FNOATLQBOUVXOX-OQLLNIDSSA-N

Compound name

4-[(E)-furan-2-ylmethylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.06808 Da
Monoisotopic Mass: 2.6
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]+	301.075356	166.1
[M+Na]+	323.057298	178.4
[M-H]-	299.060804	174.9
[M+NH4]+	318.101903	180.3
[M+K]+	339.031238	173.8
[M+H-H2O]+	283.065340	158.0
[M+HCOO]-	345.066281	187.3
[M+CH3COO]-	359.081931	179.2
[M+Na-2H]-	321.042746	167.6
[M]+	300.06753142	172.1
[M]-	300.06862858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.