CID 6859156

676485-19-1

Structural Information

Molecular Formula

C₁₆H₁₃FN₄OS

SMILES

COC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F

InChI

InChI=1S/C16H13FN4OS/c1-22-14-8-2-11(3-9-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b18-10+

InChIKey

GCECKELRCHZVGS-VCHYOVAHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.0794 Da
Monoisotopic Mass: 3.3
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]+	329.086676	173.4
[M+Na]+	351.068618	184.6
[M-H]-	327.072124	179.2
[M+NH4]+	346.113223	185.8
[M+K]+	367.042558	176.8
[M+H-H2O]+	311.076660	163.0
[M+HCOO]-	373.077601	191.0
[M+CH3COO]-	387.093251	184.5
[M+Na-2H]-	349.054066	174.2
[M]+	328.07885142	175.1
[M]-	328.07994858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.