CID 6859365

613248-90-1

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₂S

SMILES

CC1=CC=C(O1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OC

InChI

InChI=1S/C15H14N4O2S/c1-10-6-7-13(21-10)9-16-19-14(17-18-15(19)22)11-4-3-5-12(8-11)20-2/h3-9H,1-2H3,(H,18,22)/b16-9+

InChIKey

YETPSOPXOYIQHD-CXUHLZMHSA-N

Compound name

3-(3-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.08374 Da
Monoisotopic Mass: 3.0
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]+	315.091016	171.1
[M+Na]+	337.072958	183.8
[M-H]-	313.076464	180.2
[M+NH4]+	332.117563	185.1
[M+K]+	353.046898	178.9
[M+H-H2O]+	297.081000	163.1
[M+HCOO]-	359.081941	191.9
[M+CH3COO]-	373.097591	184.1
[M+Na-2H]-	335.058406	171.4
[M]+	314.08319142	177.9
[M]-	314.08428858	177.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.